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

C58H61N3O — CID 153477662

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 153477662) 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-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 153477662
• 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-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccc(C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C58H61N3O/c1-36(2)38-22-24-39(25-23-38)41-27-28-59-50(33-41)43-30-42(31-44(32-43)56(4,5)6)46-19-16-20-52-53(46)60-55(48-34-45(57(7,8)9)35-49(54(48)62)58(10,11)12)61(52)51-26-21-37(3)29-47(51)40-17-14-13-15-18-40/h13-36,62H,1-12H3/i36D
• InChIKey: UCHFNSZQQKDKEI-MHOHFUQZSA-N
• XLogP: 15.79
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.15
LogP ≤ 5	15.79
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-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]phenol (CID 153477662) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]phenol is [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccc(C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1.

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

The InChIKey is UCHFNSZQQKDKEI-MHOHFUQZSA-N. The full InChI is InChI=1S/C58H61N3O/c1-36(2)38-22-24-39(25-23-38)41-27-28-59-50(33-41)43-30-42(31-44(32-43)56(4,5)6)46-19-16-20-52-53(46)60-55(48-34-45(57(7,8)9)35-49(54(48)62)58(10,11)12)61(52)51-26-21-37(3)29-47(51)40-17-14-13-15-18-40/h13-36,62H,1-12H3/i36D.

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 817.15 g/mol, XLogP of 15.79, 7 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-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 153477662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).