10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole

C49H31N3 — CID 138746461

About 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole

10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole (PubChem CID 138746461) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole.

Molecular Properties

• Compound Name: 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole
• PubChem CID: 138746461
• Molecular Formula: C49H31N3
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.25
• IUPAC Name: 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole
• SMILES: c1ccc(-c2nc3ccc4ccc5ccc(-c6cccc(-n7c8ccccc8c8c9ccccc9ccc87)c6)cc5c4c3n2-c2ccccc2)cc1
• InChI: InChI=1S/C49H31N3/c1-3-13-35(14-4-1)49-50-43-28-26-34-24-22-33-23-25-37(31-42(33)46(34)48(43)52(49)38-16-5-2-6-17-38)36-15-11-18-39(30-36)51-44-21-10-9-20-41(44)47-40-19-8-7-12-32(40)27-29-45(47)51/h1-31H
• InChIKey: VTNIHBKPQZSRBJ-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	12.92
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 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole?

The IUPAC name of 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole (CID 138746461) is 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole.

What is the SMILES notation for 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole?

The canonical SMILES for 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole is c1ccc(-c2nc3ccc4ccc5ccc(-c6cccc(-n7c8ccccc8c8c9ccccc9ccc87)c6)cc5c4c3n2-c2ccccc2)cc1.

What is the InChIKey of 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole?

The InChIKey is VTNIHBKPQZSRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-3-13-35(14-4-1)49-50-43-28-26-34-24-22-33-23-25-37(31-42(33)46(34)48(43)52(49)38-16-5-2-6-17-38)36-15-11-18-39(30-36)51-44-21-10-9-20-41(44)47-40-19-8-7-12-32(40)27-29-45(47)51/h1-31H.

What are the key properties of 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole?

10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole has a molecular weight of 661.81 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-benzo[c]carbazol-7-ylphenyl)-1,2-diphenylnaphtho[1,2-e]benzimidazole is sourced from PubChem (CID 138746461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).