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

C55H37N3 — CID 166796406

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

1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline (PubChem CID 166796406) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline
• PubChem CID: 166796406
• Molecular Formula: C55H37N3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.30
• IUPAC Name: 1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline
• SMILES: C1=CC2c3ccccc3N(c3cc(-c4ccc(-c5cc(-c6ccccc6)nc6ccc7ccccc7c56)cc4)cc(-n4c5ccccc5c5ccccc54)c3)C2C=C1
• InChI: InChI=1S/C55H37N3/c1-2-15-39(16-3-1)50-35-48(55-43-17-5-4-14-37(43)30-31-49(55)56-50)38-28-26-36(27-29-38)40-32-41(57-51-22-10-6-18-44(51)45-19-7-11-23-52(45)57)34-42(33-40)58-53-24-12-8-20-46(53)47-21-9-13-25-54(47)58/h1-35,44,51H
• InChIKey: ZICWHKQXPQQBTD-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 1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline?

The IUPAC name of 1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline (CID 166796406) is 1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline.

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

The canonical SMILES for 1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline is C1=CC2c3ccccc3N(c3cc(-c4ccc(-c5cc(-c6ccccc6)nc6ccc7ccccc7c56)cc4)cc(-n4c5ccccc5c5ccccc54)c3)C2C=C1.

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

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

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

1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-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 1-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 166796406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).