N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline

C48H32N4 — CID 171054995

About N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline

N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline (PubChem CID 171054995) has the molecular formula C48H32N4 and a molecular weight of 664.81 g/mol. Its IUPAC name is N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline
• PubChem CID: 171054995
• Molecular Formula: C48H32N4
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.26
• IUPAC Name: N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3nc4cccc(-c5nc6ccccc6n5-c5ccccc5)c4c4c3ccc3ccccc34)cc2)cc1
• InChI: InChI=1S/C48H32N4/c1-4-16-35(17-5-1)51(36-18-6-2-7-19-36)38-30-27-34(28-31-38)47-40-32-29-33-15-10-11-22-39(33)45(40)46-41(23-14-25-43(46)49-47)48-50-42-24-12-13-26-44(42)52(48)37-20-8-3-9-21-37/h1-32H
• InChIKey: DBWUCDJKRQDXRG-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline?

The IUPAC name of N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline (CID 171054995) is N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline?

The canonical SMILES for N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline is c1ccc(N(c2ccccc2)c2ccc(-c3nc4cccc(-c5nc6ccccc6n5-c5ccccc5)c4c4c3ccc3ccccc34)cc2)cc1.

What is the InChIKey of N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline?

The InChIKey is DBWUCDJKRQDXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4/c1-4-16-35(17-5-1)51(36-18-6-2-7-19-36)38-30-27-34(28-31-38)47-40-32-29-33-15-10-11-22-39(33)45(40)46-41(23-14-25-43(46)49-47)48-50-42-24-12-13-26-44(42)52(48)37-20-8-3-9-21-37/h1-32H.

What are the key properties of N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline?

N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline has a molecular weight of 664.81 g/mol, XLogP of 12.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[1-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline is sourced from PubChem (CID 171054995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).