2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol

C53H43N5O — CID 176831619

About 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol

2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 176831619) has the molecular formula C53H43N5O and a molecular weight of 765.96 g/mol. Its IUPAC name is 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 176831619
• Molecular Formula: C53H43N5O
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.35
• IUPAC Name: 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2O)nc2c(-c3ccc4ncc5c[n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)[c-]n5c4c3)cccc21
• InChI: InChI=1S/C53H43N5O/c1-34(2)40-21-13-22-41(35(3)4)52(40)58-47-26-15-23-42(50(47)55-53(58)45-20-11-12-27-49(45)59)38-28-29-46-48(30-38)57-33-56(32-39(57)31-54-46)51-43(36-16-7-5-8-17-36)24-14-25-44(51)37-18-9-6-10-19-37/h5-32,34-35,59H,1-4H3
• InChIKey: NSYXSOIGHZSPGS-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 59.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol (CID 176831619) is 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2O)nc2c(-c3ccc4ncc5c[n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)[c-]n5c4c3)cccc21.

What is the InChIKey of 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is NSYXSOIGHZSPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N5O/c1-34(2)40-21-13-22-41(35(3)4)52(40)58-47-26-15-23-42(50(47)55-53(58)45-20-11-12-27-49(45)59)38-28-29-46-48(30-38)57-33-56(32-39(57)31-54-46)51-43(36-16-7-5-8-17-36)24-14-25-44(51)37-18-9-6-10-19-37/h5-32,34-35,59H,1-4H3.

What are the key properties of 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 765.96 g/mol, XLogP of 12.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,6-diphenylphenyl)-1H-imidazo[1,5-a]quinoxalin-2-ium-1-id-8-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 176831619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).