4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline

C51H38N2 — CID 170652852

About 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline

4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline (PubChem CID 170652852) has the molecular formula C51H38N2 and a molecular weight of 678.88 g/mol. Its IUPAC name is 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline
• PubChem CID: 170652852
• Molecular Formula: C51H38N2
• Molecular Weight: 678.88 g/mol
• Exact Mass: 678.30
• IUPAC Name: 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline
• SMILES: C1=CC(c2ccccc2)CC=C1c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C51H38N2/c1-4-12-37(13-5-1)39-20-22-40(23-21-39)42-26-32-47(33-27-42)53(46-30-24-41(25-31-46)38-14-6-2-7-15-38)48-34-28-44(29-35-48)51-49(43-16-8-3-9-17-43)36-45-18-10-11-19-50(45)52-51/h1-20,22-36,39H,21H2
• InChIKey: JIWNFKDRDKPVAQ-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.88
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline?

The IUPAC name of 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline (CID 170652852) is 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline.

What is the SMILES notation for 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline?

The canonical SMILES for 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline is C1=CC(c2ccccc2)CC=C1c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)cc1.

What is the InChIKey of 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline?

The InChIKey is JIWNFKDRDKPVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N2/c1-4-12-37(13-5-1)39-20-22-40(23-21-39)42-26-32-47(33-27-42)53(46-30-24-41(25-31-46)38-14-6-2-7-15-38)48-34-28-44(29-35-48)51-49(43-16-8-3-9-17-43)36-45-18-10-11-19-50(45)52-51/h1-20,22-36,39H,21H2.

What are the key properties of 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline?

4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline has a molecular weight of 678.88 g/mol, XLogP of 13.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline is sourced from PubChem (CID 170652852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).