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

C58H61N3O — CID 171425050

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(5-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 171425050) has the molecular formula C58H61N3O and a molecular weight of 817.15 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(5-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(5-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 171425050
• Molecular Formula: C58H61N3O
• Molecular Weight: 817.15 g/mol
• Exact Mass: 816.49
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(5-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: [2H]c1cnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)cc1-c1ccccc1
• 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/i28D
• InChIKey: ZZRLUVJJUDPVAW-GURDRIGVSA-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	817.15
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-(5-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(5-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol (CID 171425050) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(5-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(5-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol is [2H]c1cnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)cc1-c1ccccc1.

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

The InChIKey is ZZRLUVJJUDPVAW-GURDRIGVSA-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/i28D.

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(5-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 817.15 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-(5-deuterio-4-phenyl-2-pyridinyl)phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 171425050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).