6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole

C53H38N6 — CID 176871686

About 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole

6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole (PubChem CID 176871686) has the molecular formula C53H38N6 and a molecular weight of 758.93 g/mol. Its IUPAC name is 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole.

Molecular Properties

• Compound Name: 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole
• PubChem CID: 176871686
• Molecular Formula: C53H38N6
• Molecular Weight: 758.93 g/mol
• Exact Mass: 758.32
• IUPAC Name: 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole
• SMILES: c1ccc(C(=C(c2cccc(N3CN(c4ccccc4)c4ccccc43)c2)c2ccc3c4c(ncn4-c4ccccc4)n(-c4ccccn4)c3c2)c2ccccc2)cc1
• InChI: InChI=1S/C53H38N6/c1-5-18-38(19-6-1)50(39-20-7-2-8-21-39)51(40-22-17-27-44(34-40)58-37-57(43-25-11-4-12-26-43)46-28-13-14-29-47(46)58)41-31-32-45-48(35-41)59(49-30-15-16-33-54-49)53-52(45)56(36-55-53)42-23-9-3-10-24-42/h1-36H,37H2
• InChIKey: SOSAISLCFWKNEZ-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.93
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole?

The IUPAC name of 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole (CID 176871686) is 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole.

What is the SMILES notation for 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole?

The canonical SMILES for 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole is c1ccc(C(=C(c2cccc(N3CN(c4ccccc4)c4ccccc43)c2)c2ccc3c4c(ncn4-c4ccccc4)n(-c4ccccn4)c3c2)c2ccccc2)cc1.

What is the InChIKey of 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole?

The InChIKey is SOSAISLCFWKNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N6/c1-5-18-38(19-6-1)50(39-20-7-2-8-21-39)51(40-22-17-27-44(34-40)58-37-57(43-25-11-4-12-26-43)46-28-13-14-29-47(46)58)41-31-32-45-48(35-41)59(49-30-15-16-33-54-49)53-52(45)56(36-55-53)42-23-9-3-10-24-42/h1-36H,37H2.

What are the key properties of 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole?

6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole has a molecular weight of 758.93 g/mol, XLogP of 12.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,2-diphenyl-1-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethenyl]-1-phenyl-4-pyridin-2-ylimidazo[4,5-b]indole is sourced from PubChem (CID 176871686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).