N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline

C64H42N2 — CID 168782181

About N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline

N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline (PubChem CID 168782181) has the molecular formula C64H42N2 and a molecular weight of 839.05 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline.

Molecular Properties

• Compound Name: N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline
• PubChem CID: 168782181
• Molecular Formula: C64H42N2
• Molecular Weight: 839.05 g/mol
• Exact Mass: 838.33
• IUPAC Name: N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline
• SMILES: c1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)ccc3c3ccc4ccccc4c32)cc1
• InChI: InChI=1S/C64H42N2/c1-2-17-50(18-3-1)66-63-42-48(32-39-60(63)61-40-31-45-14-5-9-21-57(45)64(61)66)43-25-33-51(34-26-43)65(52-35-27-46(28-36-52)55-24-12-16-44-13-4-7-19-54(44)55)53-37-29-47(30-38-53)62-41-49-15-6-8-20-56(49)58-22-10-11-23-59(58)62/h1-42H
• InChIKey: GUFDNLKVVPJMLW-UHFFFAOYSA-N
• XLogP: 17.87
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.05
LogP ≤ 5	17.87
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-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline?

The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline (CID 168782181) is N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline.

What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline?

The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline is c1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)ccc3c3ccc4ccccc4c32)cc1.

What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline?

The InChIKey is GUFDNLKVVPJMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2/c1-2-17-50(18-3-1)66-63-42-48(32-39-60(63)61-40-31-45-14-5-9-21-57(45)64(61)66)43-25-33-51(34-26-43)65(52-35-27-46(28-36-52)55-24-12-16-44-13-4-7-19-54(44)55)53-37-29-47(30-38-53)62-41-49-15-6-8-20-56(49)58-22-10-11-23-59(58)62/h1-42H.

What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline?

N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline has a molecular weight of 839.05 g/mol, XLogP of 17.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)aniline is sourced from PubChem (CID 168782181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).