2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol

C63H63BN4O — CID 164746211

About 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol

2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol (PubChem CID 164746211) has the molecular formula C63H63BN4O and a molecular weight of 903.04 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol
• PubChem CID: 164746211
• Molecular Formula: C63H63BN4O
• Molecular Weight: 903.04 g/mol
• Exact Mass: 902.51
• IUPAC Name: 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol
• SMILES: Cc1cccc(C)c1B1c2ccc3c(nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n3-c3ccc(C(C)(C)C)cc3-c3ccccc3)c2-c2cc(-c3cc(-c4ccccc4)ccn3)ccc2N1C
• InChI: InChI=1S/C63H63BN4O/c1-39-20-19-21-40(2)57(39)64-51-28-31-55-58(56(51)48-34-44(26-29-53(48)67(64)12)52-35-43(32-33-65-52)41-22-15-13-16-23-41)66-60(49-37-46(62(6,7)8)38-50(59(49)69)63(9,10)11)68(55)54-30-27-45(61(3,4)5)36-47(54)42-24-17-14-18-25-42/h13-38,69H,1-12H3
• InChIKey: IBRIZXFILUTHND-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 54.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.04
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol (CID 164746211) is 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol is Cc1cccc(C)c1B1c2ccc3c(nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n3-c3ccc(C(C)(C)C)cc3-c3ccccc3)c2-c2cc(-c3cc(-c4ccccc4)ccn3)ccc2N1C.

What is the InChIKey of 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol?

The InChIKey is IBRIZXFILUTHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63BN4O/c1-39-20-19-21-40(2)57(39)64-51-28-31-55-58(56(51)48-34-44(26-29-53(48)67(64)12)52-35-43(32-33-65-52)41-22-15-13-16-23-41)66-60(49-37-46(62(6,7)8)38-50(59(49)69)63(9,10)11)68(55)54-30-27-45(61(3,4)5)36-47(54)42-24-17-14-18-25-42/h13-38,69H,1-12H3.

What are the key properties of 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol?

2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol has a molecular weight of 903.04 g/mol, XLogP of 14.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol is sourced from PubChem (CID 164746211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).