N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine

C58H38N2 — CID 167195888

About N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine

N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine (PubChem CID 167195888) has the molecular formula C58H38N2 and a molecular weight of 762.96 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine.

Molecular Properties

• Compound Name: N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine
• PubChem CID: 167195888
• Molecular Formula: C58H38N2
• Molecular Weight: 762.96 g/mol
• Exact Mass: 762.30
• IUPAC Name: N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine
• SMILES: c1ccc(-n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5cccc6ccccc56)c4)c4ccccc4cc32)cc1
• InChI: InChI=1S/C58H38N2/c1-2-21-44(22-3-1)60-55-30-13-12-29-52(55)58-56(60)38-42-18-6-9-26-49(42)57(58)43-20-14-23-46(36-43)59(54-31-15-19-39-16-4-8-25-48(39)54)45-34-32-40(33-35-45)53-37-41-17-5-7-24-47(41)50-27-10-11-28-51(50)53/h1-38H
• InChIKey: SOVMEVLGTFBDBL-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.96
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine?

The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine (CID 167195888) is N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine.

What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine?

The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine is c1ccc(-n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5cccc6ccccc56)c4)c4ccccc4cc32)cc1.

What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine?

The InChIKey is SOVMEVLGTFBDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2/c1-2-21-44(22-3-1)60-55-30-13-12-29-52(55)58-56(60)38-42-18-6-9-26-49(42)57(58)43-20-14-23-46(36-43)59(54-31-15-19-39-16-4-8-25-48(39)54)45-34-32-40(33-35-45)53-37-41-17-5-7-24-47(41)50-27-10-11-28-51(50)53/h1-38H.

What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine?

N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine has a molecular weight of 762.96 g/mol, XLogP of 16.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenanthren-9-ylphenyl)-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 167195888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).