3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline

C55H37N3 — CID 149445182

About 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline

3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline (PubChem CID 149445182) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline
• PubChem CID: 149445182
• Molecular Formula: C55H37N3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.30
• IUPAC Name: 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline
• SMILES: C1=CC2c3ccccc3N(c3cc(-c4cccc(-c5cc(-c6ccccc6)c6c(ccc7ccccc76)n5)c4)cc(-n4c5ccccc5c5ccccc54)c3)C2C=C1
• InChI: InChI=1S/C55H37N3/c1-2-15-36(16-3-1)48-35-50(56-49-30-29-37-17-4-5-20-43(37)55(48)49)39-19-14-18-38(31-39)40-32-41(57-51-25-10-6-21-44(51)45-22-7-11-26-52(45)57)34-42(33-40)58-53-27-12-8-23-46(53)47-24-9-13-28-54(47)58/h1-35,44,51H
• InChIKey: YWNVIADZHDUTHT-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline?

The IUPAC name of 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline (CID 149445182) is 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline.

What is the SMILES notation for 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline?

The canonical SMILES for 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline is C1=CC2c3ccccc3N(c3cc(-c4cccc(-c5cc(-c6ccccc6)c6c(ccc7ccccc76)n5)c4)cc(-n4c5ccccc5c5ccccc54)c3)C2C=C1.

What is the InChIKey of 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline?

The InChIKey is YWNVIADZHDUTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c1-2-15-36(16-3-1)48-35-50(56-49-30-29-37-17-4-5-20-43(37)55(48)49)39-19-14-18-38(31-39)40-32-41(57-51-25-10-6-21-44(51)45-22-7-11-26-52(45)57)34-42(33-40)58-53-27-12-8-23-46(53)47-24-9-13-28-54(47)58/h1-35,44,51H.

What are the key properties of 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline?

3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline has a molecular weight of 739.92 g/mol, XLogP of 14.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-1-phenylbenzo[f]quinoline is sourced from PubChem (CID 149445182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).