2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol

C58H61N3O — CID 171424947

About 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol (PubChem CID 171424947) has the molecular formula C58H61N3O and a molecular weight of 819.16 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol
• PubChem CID: 171424947
• Molecular Formula: C58H61N3O
• Molecular Weight: 819.16 g/mol
• Exact Mass: 818.50
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol
• SMILES: [2H]c1cc(-c2ccccc2)cc(-c2cc(-c3cccc4c3nc(-c3c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c3O)n4-c3ccc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)n1
• InChI: InChI=1S/C58H61N3O/c1-55(2,3)42-26-27-50(46(34-42)38-22-17-14-18-23-38)61-51-25-19-24-45(52(51)60-54(61)47-35-44(57(7,8)9)36-48(53(47)62)58(10,11)12)40-30-41(32-43(31-40)56(4,5)6)49-33-39(28-29-59-49)37-20-15-13-16-21-37/h13-36,62H,1-12H3/i29D,35D,36D
• InChIKey: ZZRLUVJJUDPVAW-DAOOWDMMSA-N
• XLogP: 15.65
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.16
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol (CID 171424947) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol?

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol is [2H]c1cc(-c2ccccc2)cc(-c2cc(-c3cccc4c3nc(-c3c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c3O)n4-c3ccc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)n1.

What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol?

The InChIKey is ZZRLUVJJUDPVAW-DAOOWDMMSA-N. The full InChI is InChI=1S/C58H61N3O/c1-55(2,3)42-26-27-50(46(34-42)38-22-17-14-18-23-38)61-51-25-19-24-45(52(51)60-54(61)47-35-44(57(7,8)9)36-48(53(47)62)58(10,11)12)40-30-41(32-43(31-40)56(4,5)6)49-33-39(28-29-59-49)37-20-15-13-16-21-37/h13-36,62H,1-12H3/i29D,35D,36D.

What are the key properties of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol?

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol has a molecular weight of 819.16 g/mol, XLogP of 15.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(6-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-3,5-dideuteriophenol is sourced from PubChem (CID 171424947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).