4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole

C62H69N3O — CID 167355958

About 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole

4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (PubChem CID 167355958) has the molecular formula C62H69N3O and a molecular weight of 875.27 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
• PubChem CID: 167355958
• Molecular Formula: C62H69N3O
• Molecular Weight: 875.27 g/mol
• Exact Mass: 874.56
• IUPAC Name: 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole
• SMILES: [2H]C([2H])([2H])c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1-n1c(-c2cc(C)cc(C)c2OC)nc2c(-c3cc(-c4cc(-c5ccc(C(C)(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21
• InChI: InChI=1S/C62H69N3O/c1-38-28-40(3)57(66-16)52(29-38)58-64-56-51(45-31-46(35-48(34-45)60(7,8)9)53-36-43(26-27-63-53)41-20-23-47(24-21-41)59(4,5)6)18-17-19-55(56)65(58)54-25-22-42(30-39(54)2)44-32-49(61(10,11)12)37-50(33-44)62(13,14)15/h17-37H,1-16H3/i2D3
• InChIKey: JWECKNHHLOELER-BMSJAHLVSA-N
• XLogP: 16.88
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.27
LogP ≤ 5	16.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?

The IUPAC name of 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole (CID 167355958) is 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole.

What is the SMILES notation for 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?

The canonical SMILES for 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is [2H]C([2H])([2H])c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1-n1c(-c2cc(C)cc(C)c2OC)nc2c(-c3cc(-c4cc(-c5ccc(C(C)(C)C)cc5)ccn4)cc(C(C)(C)C)c3)cccc21.

What is the InChIKey of 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?

The InChIKey is JWECKNHHLOELER-BMSJAHLVSA-N. The full InChI is InChI=1S/C62H69N3O/c1-38-28-40(3)57(66-16)52(29-38)58-64-56-51(45-31-46(35-48(34-45)60(7,8)9)53-36-43(26-27-63-53)41-20-23-47(24-21-41)59(4,5)6)18-17-19-55(56)65(58)54-25-22-42(30-39(54)2)44-32-49(61(10,11)12)37-50(33-44)62(13,14)15/h17-37H,1-16H3/i2D3.

What are the key properties of 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole?

4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole has a molecular weight of 875.27 g/mol, XLogP of 16.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-2-(2-methoxy-3,5-dimethylphenyl)benzimidazole is sourced from PubChem (CID 167355958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).