2-methyl-4,7,9-triphenyl-1,10-phenanthroline

C31H22N2 — CID 58704555

IUPAC2-methyl-4,7,9-triphenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccccc4)nc3c2n1
InChIInChI=1S/C31H22N2/c1-21-19-27(22-11-5-2-6-12-22)25-17-18-26-28(23-13-7-3-8-14-23)20-29(24-15-9-4-10-16-24)33-31(26)30(25)32-21/h2-20H,1H3
InChIKeyCCEXRIKVUGHTRF-UHFFFAOYSA-N
MW422.53 g/mol
LogP8.09
Rot. Bonds3

About 2-methyl-4,7,9-triphenyl-1,10-phenanthroline

2-methyl-4,7,9-triphenyl-1,10-phenanthroline (PubChem CID 58704555) has the molecular formula C31H22N2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-methyl-4,7,9-triphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-methyl-4,7,9-triphenyl-1,10-phenanthroline
PubChem CID58704555
Molecular FormulaC31H22N2
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name2-methyl-4,7,9-triphenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccccc4)nc3c2n1
InChIInChI=1S/C31H22N2/c1-21-19-27(22-11-5-2-6-12-22)25-17-18-26-28(23-13-7-3-8-14-23)20-29(24-15-9-4-10-16-24)33-31(26)30(25)32-21/h2-20H,1H3
InChIKeyCCEXRIKVUGHTRF-UHFFFAOYSA-N
XLogP8.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline
CID 59736414
4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
CID 22972089
2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline
CID 168818387
disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate
CID 154701020
2,9-dimethyl-4,7-bis(4-methylphenyl)-1,10-phenanthroline
CID 71202847
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 59736480
4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450
2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate
CID 69027063
2-methyl-9-phenyl-4-[4-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline;2-methyl-9-phenyl-4-[4-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]-1,10-phenanthroline
CID 159373587

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,7,9-triphenyl-1,10-phenanthroline?
The IUPAC name of 2-methyl-4,7,9-triphenyl-1,10-phenanthroline (CID 58704555) is 2-methyl-4,7,9-triphenyl-1,10-phenanthroline.
What is the SMILES notation for 2-methyl-4,7,9-triphenyl-1,10-phenanthroline?
The canonical SMILES for 2-methyl-4,7,9-triphenyl-1,10-phenanthroline is Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccccc4)nc3c2n1.
What is the InChIKey of 2-methyl-4,7,9-triphenyl-1,10-phenanthroline?
The InChIKey is CCEXRIKVUGHTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2/c1-21-19-27(22-11-5-2-6-12-22)25-17-18-26-28(23-13-7-3-8-14-23)20-29(24-15-9-4-10-16-24)33-31(26)30(25)32-21/h2-20H,1H3.
What are the key properties of 2-methyl-4,7,9-triphenyl-1,10-phenanthroline?
2-methyl-4,7,9-triphenyl-1,10-phenanthroline has a molecular weight of 422.53 g/mol, XLogP of 8.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,7,9-triphenyl-1,10-phenanthroline is sourced from PubChem (CID 58704555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).