2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine

C42H31N — CID 146359975

IUPAC2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine
SMILESCC1(c2cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc(-c3ccccc3)n2)C=CC=CC1
InChIInChI=1S/C42H31N/c1-42(23-10-3-11-24-42)41-28-33(27-40(43-41)29-13-4-2-5-14-29)31-16-12-15-30(25-31)32-21-22-38-36-19-7-6-17-34(36)35-18-8-9-20-37(35)39(38)26-32/h2-23,25-28H,24H2,1H3
InChIKeyVFHLWUORVYJYBU-UHFFFAOYSA-N
MW549.72 g/mol
LogP11.32
Rot. Bonds4

About 2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine

2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine (PubChem CID 146359975) has the molecular formula C42H31N and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine.

Molecular Properties

Compound Name2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine
PubChem CID146359975
Molecular FormulaC42H31N
Molecular Weight549.72 g/mol
Exact Mass549.25
IUPAC Name2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine
SMILESCC1(c2cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc(-c3ccccc3)n2)C=CC=CC1
InChIInChI=1S/C42H31N/c1-42(23-10-3-11-24-42)41-28-33(27-40(43-41)29-13-4-2-5-14-29)31-16-12-15-30(25-31)32-21-22-38-36-19-7-6-17-34(36)35-18-8-9-20-37(35)39(38)26-32/h2-23,25-28H,24H2,1H3
InChIKeyVFHLWUORVYJYBU-UHFFFAOYSA-N
XLogP11.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-diphenyl-4-[4-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 139518099
2,4-diphenyl-6-triphenylen-2-ylpyridine
CID 118490712
2-[4-[9-(3,5-diphenylphenyl)-10-[3-(1-methylcyclohexa-2,4-dien-1-yl)-5-phenylphenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155335220
1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline
CID 166796410
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-naphthalen-2-yl-6-phenyl-4-(3-phenyl-5-triphenylen-2-ylphenyl)pyridine
CID 130355484
4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 137389671
bis(4-[4-[3-[4-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyridine);2-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyridine;4-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 161135007
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-phenyl-4-triphenylen-2-ylpyridine
CID 168743611
2-(3-phenanthren-9-yl-5-triphenylen-2-ylphenyl)-4,6-bis(4-phenylphenyl)pyridine
CID 176622498

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine?
The IUPAC name of 2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine (CID 146359975) is 2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine.
What is the SMILES notation for 2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine?
The canonical SMILES for 2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine is CC1(c2cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc(-c3ccccc3)n2)C=CC=CC1.
What is the InChIKey of 2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine?
The InChIKey is VFHLWUORVYJYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N/c1-42(23-10-3-11-24-42)41-28-33(27-40(43-41)29-13-4-2-5-14-29)31-16-12-15-30(25-31)32-21-22-38-36-19-7-6-17-34(36)35-18-8-9-20-37(35)39(38)26-32/h2-23,25-28H,24H2,1H3.
What are the key properties of 2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine?
2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine has a molecular weight of 549.72 g/mol, XLogP of 11.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine is sourced from PubChem (CID 146359975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).