N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C60H42N2 — CID 144725502

About N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 144725502) has the molecular formula C60H42N2 and a molecular weight of 791.01 g/mol. Its IUPAC name is N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 144725502
• Molecular Formula: C60H42N2
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.33
• IUPAC Name: N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc#1
• InChI: InChI=1S/C60H42N2/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48/h1-3,5-11,13-44H
• InChIKey: DULAXGKBJKQXQP-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 144725502) is N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc#1.

What is the InChIKey of N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is DULAXGKBJKQXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2/c1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48/h1-3,5-11,13-44H.

What are the key properties of N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 791.01 g/mol, XLogP of 16.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(N-(4-cyclohexa-1,5-dien-3-yn-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 144725502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).