N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine

C57H39N3 — CID 122424952

About N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine

N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine (PubChem CID 122424952) has the molecular formula C57H39N3 and a molecular weight of 765.96 g/mol. Its IUPAC name is N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine.

Molecular Properties

• Compound Name: N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
• PubChem CID: 122424952
• Molecular Formula: C57H39N3
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.31
• IUPAC Name: N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4cccc(-c5cccc6nc(-c7ccccc7)n(-c7ccccc7)c56)c4)cc3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1
• InChI: InChI=1S/C57H39N3/c1-4-14-40(15-5-1)41-28-32-49(33-29-41)59(51-36-37-53-47(39-51)27-26-43-16-10-11-23-52(43)53)50-34-30-42(31-35-50)45-19-12-20-46(38-45)54-24-13-25-55-56(54)60(48-21-8-3-9-22-48)57(58-55)44-17-6-2-7-18-44/h1-39H
• InChIKey: XGOVYMLDVLSTBG-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

The IUPAC name of N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine (CID 122424952) is N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine.

What is the SMILES notation for N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

The canonical SMILES for N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4cccc(-c5cccc6nc(-c7ccccc7)n(-c7ccccc7)c56)c4)cc3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1.

What is the InChIKey of N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

The InChIKey is XGOVYMLDVLSTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3/c1-4-14-40(15-5-1)41-28-32-49(33-29-41)59(51-36-37-53-47(39-51)27-26-43-16-10-11-23-52(43)53)50-34-30-42(31-35-50)45-19-12-20-46(38-45)54-24-13-25-55-56(54)60(48-21-8-3-9-22-48)57(58-55)44-17-6-2-7-18-44/h1-39H.

What are the key properties of N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine?

N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine has a molecular weight of 765.96 g/mol, XLogP of 15.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(2,3-diphenylbenzimidazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine is sourced from PubChem (CID 122424952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).