3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline

C43H31N — CID 138643910

About 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline

3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline (PubChem CID 138643910) has the molecular formula C43H31N and a molecular weight of 561.73 g/mol. Its IUPAC name is 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline
• PubChem CID: 138643910
• Molecular Formula: C43H31N
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.25
• IUPAC Name: 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline
• SMILES: C=C1CC=Cc2c(cccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)c5c(ccc6ccccc65)n4)cc3)cc2)C1
• InChI: InChI=1S/C43H31N/c1-29-9-7-15-38-36(27-29)13-8-16-37(38)34-21-17-30(18-22-34)31-19-23-35(24-20-31)42-28-40(32-10-3-2-4-11-32)43-39-14-6-5-12-33(39)25-26-41(43)44-42/h2-8,10-26,28H,1,9,27H2
• InChIKey: JMVWSXIBOJHZGH-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline?

The IUPAC name of 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline (CID 138643910) is 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline.

What is the SMILES notation for 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline?

The canonical SMILES for 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline is C=C1CC=Cc2c(cccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)c5c(ccc6ccccc65)n4)cc3)cc2)C1.

What is the InChIKey of 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline?

The InChIKey is JMVWSXIBOJHZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N/c1-29-9-7-15-38-36(27-29)13-8-16-37(38)34-21-17-30(18-22-34)31-19-23-35(24-20-31)42-28-40(32-10-3-2-4-11-32)43-39-14-6-5-12-33(39)25-26-41(43)44-42/h2-8,10-26,28H,1,9,27H2.

What are the key properties of 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline?

3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline has a molecular weight of 561.73 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(6-methylidene-5,7-dihydrobenzo[7]annulen-1-yl)phenyl]phenyl]-1-phenylbenzo[f]quinoline is sourced from PubChem (CID 138643910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).