N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline

C48H34N4 — CID 171054809

About N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline

N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline (PubChem CID 171054809) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline
• PubChem CID: 171054809
• Molecular Formula: C48H34N4
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.28
• IUPAC Name: N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3nc4ccccc4c4c3c(C3Nc5ccccc5N3c3ccccc3)cc3ccccc34)cc2)cc1
• InChI: InChI=1S/C48H34N4/c1-4-17-35(18-5-1)51(36-19-6-2-7-20-36)38-30-28-33(29-31-38)47-46-41(48-50-43-26-14-15-27-44(43)52(48)37-21-8-3-9-22-37)32-34-16-10-11-23-39(34)45(46)40-24-12-13-25-42(40)49-47/h1-32,48,50H
• InChIKey: SQGGZTUTNSEVLG-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	1
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-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline?

The IUPAC name of N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline (CID 171054809) is N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline?

The canonical SMILES for N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline is c1ccc(N(c2ccccc2)c2ccc(-c3nc4ccccc4c4c3c(C3Nc5ccccc5N3c3ccccc3)cc3ccccc34)cc2)cc1.

What is the InChIKey of N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline?

The InChIKey is SQGGZTUTNSEVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c1-4-17-35(18-5-1)51(36-19-6-2-7-20-36)38-30-28-33(29-31-38)47-46-41(48-50-43-26-14-15-27-44(43)52(48)37-21-8-3-9-22-37)32-34-16-10-11-23-39(34)45(46)40-24-12-13-25-42(40)49-47/h1-32,48,50H.

What are the key properties of N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline?

N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline has a molecular weight of 666.83 g/mol, XLogP of 12.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[7-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)benzo[k]phenanthridin-6-yl]aniline is sourced from PubChem (CID 171054809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).