3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole

C66H53BN6 — CID 156623113

About 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole

3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole (PubChem CID 156623113) has the molecular formula C66H53BN6 and a molecular weight of 941.00 g/mol. Its IUPAC name is 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole.

Molecular Properties

• Compound Name: 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole
• PubChem CID: 156623113
• Molecular Formula: C66H53BN6
• Molecular Weight: 941.00 g/mol
• Exact Mass: 940.44
• IUPAC Name: 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole
• SMILES: Cc1cccc(C)c1B1N(c2ccccc2)c2ccc(-n3[c-][n+](-c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)cc2N1c1ccc2c3ccccc3n(-c3cc(C(C)(C)C)ccn3)c2c1
• InChI: InChI=1S/C66H53BN6/c1-45-21-19-22-46(2)64(45)67-72(50-27-13-8-14-28-50)60-38-36-51(42-62(60)73(67)52-35-37-56-55-29-15-16-32-57(55)71(61(56)43-52)63-41-49(39-40-68-63)66(3,4)5)69-44-70(59-34-18-17-33-58(59)69)65-53(47-23-9-6-10-24-47)30-20-31-54(65)48-25-11-7-12-26-48/h6-43H,1-5H3
• InChIKey: QRZBEACDVPQENF-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 33.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.00
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole?

The IUPAC name of 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole (CID 156623113) is 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole.

What is the SMILES notation for 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole?

The canonical SMILES for 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole is Cc1cccc(C)c1B1N(c2ccccc2)c2ccc(-n3[c-][n+](-c4c(-c5ccccc5)cccc4-c4ccccc4)c4ccccc43)cc2N1c1ccc2c3ccccc3n(-c3cc(C(C)(C)C)ccn3)c2c1.

What is the InChIKey of 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole?

The InChIKey is QRZBEACDVPQENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53BN6/c1-45-21-19-22-46(2)64(45)67-72(50-27-13-8-14-28-50)60-38-36-51(42-62(60)73(67)52-35-37-56-55-29-15-16-32-57(55)71(61(56)43-52)63-41-49(39-40-68-63)66(3,4)5)69-44-70(59-34-18-17-33-58(59)69)65-53(47-23-9-6-10-24-47)30-20-31-54(65)48-25-11-7-12-26-48/h6-43H,1-5H3.

What are the key properties of 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole?

3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole has a molecular weight of 941.00 g/mol, XLogP of 15.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 156623113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).