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

C53H52N4 — CID 155606511

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

2-[[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 155606511) has the molecular formula C53H52N4 and a molecular weight of 745.03 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 155606511
• Molecular Formula: C53H52N4
• Molecular Weight: 745.03 g/mol
• Exact Mass: 744.42
• IUPAC Name: 2-[[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: Cc1ccc2c(c1)N(C)CN2c1cc(C(C)(C)C)cc(C(c2ccccc2)(c2ccccc2)c2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
• InChI: InChI=1S/C53H52N4/c1-36-23-26-47-49(29-36)55(8)35-56(47)43-31-41(52(5,6)7)30-42(32-43)53(37-17-11-9-12-18-37,38-19-13-10-14-20-38)40-24-25-45-44-21-15-16-22-46(44)57(48(45)33-40)50-34-39(27-28-54-50)51(2,3)4/h9-34H,35H2,1-8H3
• InChIKey: GMCBJHYJRMSRLM-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.03
LogP ≤ 5	13.01
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-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 155606511) is 2-[[3-tert-butyl-5-(3,5-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-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole is Cc1ccc2c(c1)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-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is GMCBJHYJRMSRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N4/c1-36-23-26-47-49(29-36)55(8)35-56(47)43-31-41(52(5,6)7)30-42(32-43)53(37-17-11-9-12-18-37,38-19-13-10-14-20-38)40-24-25-45-44-21-15-16-22-46(44)57(48(45)33-40)50-34-39(27-28-54-50)51(2,3)4/h9-34H,35H2,1-8H3.

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

2-[[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 745.03 g/mol, XLogP of 13.01, 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-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]-diphenylmethyl]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 155606511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).