2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole

C57H60N4 — CID 171771527

About 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171771527) has the molecular formula C57H60N4 and a molecular weight of 801.14 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171771527
• Molecular Formula: C57H60N4
• Molecular Weight: 801.14 g/mol
• Exact Mass: 800.48
• IUPAC Name: 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: Cc1cc2c(cc1C(C)(C)C)N(C)CN2c1cc(C(C)(C)C)cc(C(c2ccccc2)(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
• InChI: InChI=1S/C57H60N4/c1-38-30-52-51(36-48(38)56(8,9)10)59(11)37-60(52)45-32-43(55(5,6)7)31-44(33-45)57(39-20-14-12-15-21-39,40-22-16-13-17-23-40)42-26-27-47-46-24-18-19-25-49(46)61(50(47)34-42)53-35-41(28-29-58-53)54(2,3)4/h12-36H,37H2,1-11H3
• InChIKey: HMPMFRRMRIOSCV-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.14
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171771527) is 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole is Cc1cc2c(cc1C(C)(C)C)N(C)CN2c1cc(C(C)(C)C)cc(C(c2ccccc2)(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.

What is the InChIKey of 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is HMPMFRRMRIOSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N4/c1-38-30-52-51(36-48(38)56(8,9)10)59(11)37-60(52)45-32-43(55(5,6)7)31-44(33-45)57(39-20-14-12-15-21-39,40-22-16-13-17-23-40)42-26-27-47-46-24-18-19-25-49(46)61(50(47)34-42)53-35-41(28-29-58-53)54(2,3)4/h12-36H,37H2,1-11H3.

What are the key properties of 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 801.14 g/mol, XLogP of 14.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-tert-butyl-5-(5-tert-butyl-3,6-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171771527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).