N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline

C64H44N2 — CID 166660188

About N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline

N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline (PubChem CID 166660188) has the molecular formula C64H44N2 and a molecular weight of 841.07 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline.

Molecular Properties

• Compound Name: N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline
• PubChem CID: 166660188
• Molecular Formula: C64H44N2
• Molecular Weight: 841.07 g/mol
• Exact Mass: 840.35
• IUPAC Name: N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline
• SMILES: C1=Cc2cc(-c3cccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cccc6ccccc56)cc4)c3)c3c4ccccc4n(-c4ccccc4)c3c2CC1
• InChI: InChI=1S/C64H44N2/c1-2-19-51(20-3-1)66-62-27-11-10-25-60(62)63-61(42-49-16-6-9-24-59(49)64(63)66)48-18-12-21-54(41-48)65(53-37-32-46(33-38-53)57-26-13-17-44-14-4-7-22-55(44)57)52-35-30-43(31-36-52)47-34-39-58-50(40-47)29-28-45-15-5-8-23-56(45)58/h1-8,10-23,25-42H,9,24H2
• InChIKey: MBAHXZLPXDFHKI-UHFFFAOYSA-N
• XLogP: 17.67
• 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	841.07
LogP ≤ 5	17.67
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-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline?

The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline (CID 166660188) is N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline.

What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline?

The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline is C1=Cc2cc(-c3cccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cccc6ccccc56)cc4)c3)c3c4ccccc4n(-c4ccccc4)c3c2CC1.

What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline?

The InChIKey is MBAHXZLPXDFHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2/c1-2-19-51(20-3-1)66-62-27-11-10-25-60(62)63-61(42-49-16-6-9-24-59(49)64(63)66)48-18-12-21-54(41-48)65(53-37-32-46(33-38-53)57-26-13-17-44-14-4-7-22-55(44)57)52-35-30-43(31-36-52)47-34-39-58-50(40-47)29-28-45-15-5-8-23-56(45)58/h1-8,10-23,25-42H,9,24H2.

What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline?

N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline has a molecular weight of 841.07 g/mol, XLogP of 17.67, 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-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline is sourced from PubChem (CID 166660188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).