Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:35:25 UTC

Update Date

2021-09-26 22:54:02 UTC

HMDB ID

HMDB0245527

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline

Description

2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline, also known as bathocuproine sulfite (1:2), belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review a significant number of articles have been published on 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112100352D          

 28 32  0  0  0  0            999 V2000
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0245527
     RDKit          3D
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.1256   -4.0741   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -2.7601   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -1.6216   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.3792   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.7560   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    1.1498   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    2.2046   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696    2.9241    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    2.5444    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.4699    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -0.2966   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    0.8969    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    0.9709    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -0.1574    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -0.1743    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    1.0441    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    1.0441    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    2.1369    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866    3.2767    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    3.2978    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    2.1929   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -1.3283    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -2.5096   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -3.7608   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -2.4890   -0.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.3538   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -1.4653   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -2.6450   -0.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -3.8917   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -4.5440   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -4.7886   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -1.7003   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    0.5700   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    2.4764   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    3.7704    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    3.1045    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.2072    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    1.7903    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    1.9144    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    0.1506    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    2.1114    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    4.1505    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    4.1766   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    2.2072   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -1.3758    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -4.3021    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -4.4252   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -3.4960   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 10  5  1  0
 27 11  1  0
 26 14  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
M  END

  Mrv1652309112100352D          

 28 32  0  0  0  0            999 V2000
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245527

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=C(C=CC3=C2N=C(C)C=C3C2=CC=CC=C2)C(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3

> <INCHI_KEY>
STTGYIUESPWXOW-UHFFFAOYSA-N

> <FORMULA>
C26H20N2

> <MOLECULAR_WEIGHT>
360.46

> <EXACT_MASS>
360.162648652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.57758386881868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
5.845746188666667

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.50223516492036

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
113.35600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245527
     RDKit          3D
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.1256   -4.0741   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -2.7601   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -1.6216   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.3792   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.7560   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    1.1498   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    2.2046   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696    2.9241    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    2.5444    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.4699    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -0.2966   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    0.8969    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    0.9709    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -0.1574    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -0.1743    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    1.0441    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    1.0441    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    2.1369    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866    3.2767    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    3.2978    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    2.1929   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -1.3283    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -2.5096   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -3.7608   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -2.4890   -0.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.3538   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -1.4653   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -2.6450   -0.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -3.8917   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -4.5440   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -4.7886   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -1.7003   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    0.5700   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    2.4764   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    3.7704    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    3.1045    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.2072    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    1.7903    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    1.9144    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    0.1506    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    2.1114    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    4.1505    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    4.1766   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    2.2072   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -1.3758    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -4.3021    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -4.4252   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -3.4960   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 10  5  1  0
 27 11  1  0
 26 14  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.184  -0.564   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.104  -0.564   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   6.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   11                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21    2                                                       
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0245527
HETATM    1  C1  UNL     1       3.126  -4.074  -1.245  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.516  -2.760  -0.889  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.269  -1.622  -0.721  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.716  -0.379  -0.387  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.601   0.756  -0.198  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.484   1.150  -1.183  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.350   2.205  -1.024  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.370   2.924   0.149  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.493   2.544   1.145  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.617   1.470   0.973  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.348  -0.297  -0.220  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.750   0.897   0.098  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.627   0.971   0.257  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.393  -0.157   0.093  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.757  -0.174   0.239  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.480   1.044   0.538  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.313   1.044   1.637  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.068   2.137   2.009  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.987   3.277   1.251  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.160   3.298   0.148  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.408   2.193  -0.214  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.481  -1.328   0.076  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.817  -2.510  -0.246  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.589  -3.761  -0.424  1.00  0.00           C  
HETATM   25  N1  UNL     1      -1.487  -2.489  -0.389  1.00  0.00           N  
HETATM   26  C25 UNL     1      -0.755  -1.354  -0.230  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.607  -1.465  -0.395  1.00  0.00           C  
HETATM   28  N2  UNL     1       1.190  -2.645  -0.718  1.00  0.00           N  
HETATM   29  H1  UNL     1       4.177  -3.892  -1.554  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.606  -4.544  -2.100  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.103  -4.789  -0.413  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.339  -1.700  -0.856  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.458   0.570  -2.110  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.021   2.476  -1.818  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.057   3.770   0.290  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.504   3.105   2.066  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.957   1.207   1.792  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.324   1.790   0.219  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.096   1.914   0.520  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.384   0.151   2.241  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.717   2.111   2.879  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.576   4.150   1.529  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.069   4.177  -0.473  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.761   2.207  -1.095  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.552  -1.376   0.185  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.733  -4.302   0.544  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.150  -4.425  -1.208  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.623  -3.496  -0.768  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   32
CONECT    4    5   11   11
CONECT    5    6    6   10
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   37
CONECT   11   12   27
CONECT   12   13   13   38
CONECT   13   14   39
CONECT   14   15   15   26
CONECT   15   16   22
CONECT   16   17   17   21
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   44
CONECT   22   23   23   45
CONECT   23   24   25
CONECT   24   46   47   48
CONECT   25   26   26
CONECT   26   27
CONECT   27   28   28
END

HMDB0245527
     RDKit          3D
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.1256   -4.0741   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -2.7601   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -1.6216   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.3792   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.7560   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    1.1498   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    2.2046   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696    2.9241    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    2.5444    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.4699    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -0.2966   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    0.8969    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    0.9709    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -0.1574    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -0.1743    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    1.0441    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    1.0441    1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    2.1369    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866    3.2767    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    3.2978    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    2.1929   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -1.3283    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -2.5096   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -3.7608   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -2.4890   -0.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.3538   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -1.4653   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -2.6450   -0.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -3.8917   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -4.5440   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -4.7886   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -1.7003   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    0.5700   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    2.4764   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    3.7704    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    3.1045    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.2072    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    1.7903    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    1.9144    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    0.1506    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    2.1114    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    4.1505    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0689    4.1766   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    2.2072   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -1.3758    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -4.3021    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -4.4252   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -3.4960   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 10  5  1  0
 27 11  1  0
 26 14  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bathocuproine sulfite (1:2)	HMDB
Bathocuproine	MeSH

Chemical Formula

C₂₆H₂₀N₂

Average Molecular Weight

360.46

Monoisotopic Molecular Weight

360.162648652

IUPAC Name

2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline

Traditional Name

2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline

CAS Registry Number

Not Available

SMILES

CC1=NC2=C(C=CC3=C2N=C(C)C=C3C2=CC=CC=C2)C(=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3

InChI Key

STTGYIUESPWXOW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
1,10-phenanthroline
4-phenylpyridine
Methylpyridine
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.45	ALOGPS
logP	5.85	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	113.36 m³·mol⁻¹	ChemAxon
Polarizability	42.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.053	30932474
DeepCCS	[M-H]-	187.695	30932474
DeepCCS	[M-2H]-	221.777	30932474
DeepCCS	[M+Na]+	196.89	30932474
AllCCS	[M+H]+	192.7	32859911
AllCCS	[M+H-H2O]+	189.4	32859911
AllCCS	[M+NH4]+	195.7	32859911
AllCCS	[M+Na]+	196.6	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	185.2	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline	CC1=NC2=C(C=CC3=C2N=C(C)C=C3C2=CC=CC=C2)C(=C1)C1=CC=CC=C1	4625.5	Standard polar	33892256
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline	CC1=NC2=C(C=CC3=C2N=C(C)C=C3C2=CC=CC=C2)C(=C1)C1=CC=CC=C1	3483.0	Standard non polar	33892256
2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline	CC1=NC2=C(C=CC3=C2N=C(C)C=C3C2=CC=CC=C2)C(=C1)C1=CC=CC=C1	3666.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-0319000000-880b693b815b2bca2677	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline 10V, Positive-QTOF	splash10-03di-0009000000-4a7a970f9fa20e3c4fe2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline 20V, Positive-QTOF	splash10-03di-0019000000-d614e66c9e920159bdee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline 40V, Positive-QTOF	splash10-053r-2079000000-8d236f00148817cc0fc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline 10V, Negative-QTOF	splash10-0a4i-0009000000-85653de70b498dc76ced	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline 20V, Negative-QTOF	splash10-0a4i-0009000000-85653de70b498dc76ced	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline 40V, Negative-QTOF	splash10-0a4i-0019000000-c14c59887523131c693f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65149

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline (HMDB0245527)

MOL for HMDB0245527 (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)

3D MOL for HMDB0245527 (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)

3D SDF for HMDB0245527 (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)

3D-SDF for HMDB0245527 (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)

PDB for HMDB0245527 (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)

3D PDB for HMDB0245527 (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)

SMILES for HMDB0245527 (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)

INCHI for HMDB0245527 (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)

Structure for HMDB0245527 (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)

3D Structure for HMDB0245527 (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra