2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile

C74H46N9+ — CID 169076229

About 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile

2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile (PubChem CID 169076229) has the molecular formula C74H46N9+ and a molecular weight of 1061.25 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile
• PubChem CID: 169076229
• Molecular Formula: C74H46N9+
• Molecular Weight: 1061.25 g/mol
• Exact Mass: 1060.39
• IUPAC Name: 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile
• SMILES: N#Cc1c(-c2ccccc2)c(-c2ccc3n[n+]4n(-c5ccccc5)c5ccc(-c6ccccc6)cc5n4c3c2)cc(-c2ccc3nc4n(-c5ccccc5)c5ccc(-c6ccccc6)cc5n4c3c2)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C74H46N9/c75-47-61-72(50-24-10-3-11-25-50)59(53-35-39-63-69(45-53)82-71-43-52(49-22-8-2-9-23-49)37-41-67(71)81(83(82)77-63)56-28-14-5-15-29-56)46-60(73(61)79-64-32-18-16-30-57(64)58-31-17-19-33-65(58)79)54-34-38-62-68(44-54)80-70-42-51(48-20-6-1-7-21-48)36-40-66(70)78(74(80)76-62)55-26-12-4-13-27-55/h1-46H/q+1
• InChIKey: FPZGPWVZJRWMAN-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 77.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.25
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile?

The IUPAC name of 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile (CID 169076229) is 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile.

What is the SMILES notation for 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile?

The canonical SMILES for 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile is N#Cc1c(-c2ccccc2)c(-c2ccc3n[n+]4n(-c5ccccc5)c5ccc(-c6ccccc6)cc5n4c3c2)cc(-c2ccc3nc4n(-c5ccccc5)c5ccc(-c6ccccc6)cc5n4c3c2)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile?

The InChIKey is FPZGPWVZJRWMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H46N9/c75-47-61-72(50-24-10-3-11-25-50)59(53-35-39-63-69(45-53)82-71-43-52(49-22-8-2-9-23-49)37-41-67(71)81(83(82)77-63)56-28-14-5-15-29-56)46-60(73(61)79-64-32-18-16-30-57(64)58-31-17-19-33-65(58)79)54-34-38-62-68(44-54)80-70-42-51(48-20-6-1-7-21-48)36-40-66(70)78(74(80)76-62)55-26-12-4-13-27-55/h1-46H/q+1.

What are the key properties of 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile?

2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile has a molecular weight of 1061.25 g/mol, XLogP of 17.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile is sourced from PubChem (CID 169076229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).