N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline

C68H47N — CID 169063751

About N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline (PubChem CID 169063751) has the molecular formula C68H47N and a molecular weight of 878.13 g/mol. Its IUPAC name is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline.

Molecular Properties

• Compound Name: N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline
• PubChem CID: 169063751
• Molecular Formula: C68H47N
• Molecular Weight: 878.13 g/mol
• Exact Mass: 877.37
• IUPAC Name: N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4cccc(-c5ccc6c(c5)c(-c5ccccc5)c(-c5ccccc5)c5ccccc56)c4)c4ccccc4-c4ccccc4)cc3)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C68H47N/c1-6-21-49(22-7-1)59-43-39-55(46-64(59)51-25-10-3-11-26-51)48-37-41-57(42-38-48)69(66-36-19-18-33-60(66)50-23-8-2-9-24-50)58-32-20-31-54(45-58)56-40-44-62-61-34-16-17-35-63(61)67(52-27-12-4-13-28-52)68(65(62)47-56)53-29-14-5-15-30-53/h1-47H
• InChIKey: HNYKHTZDIXVLCR-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.13
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline?

The IUPAC name of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline (CID 169063751) is N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline.

What is the SMILES notation for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline?

The canonical SMILES for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline is c1ccc(-c2ccc(-c3ccc(N(c4cccc(-c5ccc6c(c5)c(-c5ccccc5)c(-c5ccccc5)c5ccccc56)c4)c4ccccc4-c4ccccc4)cc3)cc2-c2ccccc2)cc1.

What is the InChIKey of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline?

The InChIKey is HNYKHTZDIXVLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47N/c1-6-21-49(22-7-1)59-43-39-55(46-64(59)51-25-10-3-11-26-51)48-37-41-57(42-38-48)69(66-36-19-18-33-60(66)50-23-8-2-9-24-50)58-32-20-31-54(45-58)56-40-44-62-61-34-16-17-35-63(61)67(52-27-12-4-13-28-52)68(65(62)47-56)53-29-14-5-15-30-53/h1-47H.

What are the key properties of N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline?

N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline has a molecular weight of 878.13 g/mol, XLogP of 19.13, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline is sourced from PubChem (CID 169063751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).