N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine

C62H41N — CID 169063067

About N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine

N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine (PubChem CID 169063067) has the molecular formula C62H41N and a molecular weight of 800.02 g/mol. Its IUPAC name is N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine
• PubChem CID: 169063067
• Molecular Formula: C62H41N
• Molecular Weight: 800.02 g/mol
• Exact Mass: 799.32
• IUPAC Name: N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine
• SMILES: c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5cccc6ccccc56)cc4)ccc3c3ccccc23)cc1
• InChI: InChI=1S/C62H41N/c1-3-17-45(18-4-1)61-57-28-14-13-26-54(57)56-39-34-47(40-59(56)62(61)46-19-5-2-6-20-46)42-30-35-49(36-31-42)63(60-29-15-22-43-16-7-10-24-52(43)60)50-37-32-44(33-38-50)58-41-48-21-8-9-23-51(48)53-25-11-12-27-55(53)58/h1-41H
• InChIKey: FBMLBDHZFFZOSU-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.02
LogP ≤ 5	17.59
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-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine?

The IUPAC name of N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine (CID 169063067) is N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine.

What is the SMILES notation for N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine?

The canonical SMILES for N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5cccc6ccccc56)cc4)ccc3c3ccccc23)cc1.

What is the InChIKey of N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine?

The InChIKey is FBMLBDHZFFZOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N/c1-3-17-45(18-4-1)61-57-28-14-13-26-54(57)56-39-34-47(40-59(56)62(61)46-19-5-2-6-20-46)42-30-35-49(36-31-42)63(60-29-15-22-43-16-7-10-24-52(43)60)50-37-32-44(33-38-50)58-41-48-21-8-9-23-51(48)53-25-11-12-27-55(53)58/h1-41H.

What are the key properties of N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine?

N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine has a molecular weight of 800.02 g/mol, XLogP of 17.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine is sourced from PubChem (CID 169063067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).