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

C66H52BN7 — CID 156623137

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

3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole (PubChem CID 156623137) has the molecular formula C66H52BN7 and a molecular weight of 954.00 g/mol. Its IUPAC name is 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole.

Molecular Properties

• Compound Name: 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole
• PubChem CID: 156623137
• Molecular Formula: C66H52BN7
• Molecular Weight: 954.00 g/mol
• Exact Mass: 953.44
• IUPAC Name: 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole
• SMILES: Cc1cccc(C)c1B1N(c2ccccc2)c2ccc(-n3[c-][n+](-c4ccccc4-n4c5ccccc5c5ccccc54)c4ccccc43)cc2N1c1ccc2c3ccccc3n(-c3cc(C(C)(C)C)ccn3)c2c1
• InChI: InChI=1S/C66H52BN7/c1-44-20-19-21-45(2)65(44)67-73(47-22-7-6-8-23-47)61-37-35-48(41-63(61)74(67)49-34-36-53-52-26-11-14-29-56(52)72(62(53)42-49)64-40-46(38-39-68-64)66(3,4)5)69-43-70(58-31-16-15-30-57(58)69)59-32-17-18-33-60(59)71-54-27-12-9-24-50(54)51-25-10-13-28-55(51)71/h6-42H,1-5H3
• InChIKey: YSGKJZZGXWBRQR-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 38.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.00
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole?

The IUPAC name of 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole (CID 156623137) is 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole.

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

The canonical SMILES for 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole is Cc1cccc(C)c1B1N(c2ccccc2)c2ccc(-n3[c-][n+](-c4ccccc4-n4c5ccccc5c5ccccc54)c4ccccc43)cc2N1c1ccc2c3ccccc3n(-c3cc(C(C)(C)C)ccn3)c2c1.

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

The InChIKey is YSGKJZZGXWBRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H52BN7/c1-44-20-19-21-45(2)65(44)67-73(47-22-7-6-8-23-47)61-37-35-48(41-63(61)74(67)49-34-36-53-52-26-11-14-29-56(52)72(62(53)42-49)64-40-46(38-39-68-64)66(3,4)5)69-43-70(58-31-16-15-30-57(58)69)59-32-17-18-33-60(59)71-54-27-12-9-24-50(54)51-25-10-13-28-55(51)71/h6-42H,1-5H3.

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

3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole has a molecular weight of 954.00 g/mol, XLogP of 14.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 156623137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).