2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C62H61N3O — CID 153482508

About 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153482508) has the molecular formula C62H61N3O and a molecular weight of 868.21 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153482508
• Molecular Formula: C62H61N3O
• Molecular Weight: 868.21 g/mol
• Exact Mass: 867.51
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccc(C(C)(C)C)cc2)cc1-c1ccccc1
• InChI: InChI=1S/C62H61N3O/c1-38(2)42-20-22-43(23-21-42)46-28-29-63-55(36-46)48-33-47(34-50(35-48)62(9,10)11)51-18-15-19-56-58(51)64-60(54-31-39(3)30-41(5)59(54)66)65(56)57-32-40(4)52(44-16-13-12-14-17-44)37-53(57)45-24-26-49(27-25-45)61(6,7)8/h12-38,66H,1-11H3/i4D3,38D
• InChIKey: USXPWUPPJWUVRL-OXQOZPRESA-N
• XLogP: 16.77
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.21
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153482508) is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccc(C(C)(C)C)cc2)cc1-c1ccccc1.

What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The InChIKey is USXPWUPPJWUVRL-OXQOZPRESA-N. The full InChI is InChI=1S/C62H61N3O/c1-38(2)42-20-22-43(23-21-42)46-28-29-63-55(36-46)48-33-47(34-50(35-48)62(9,10)11)51-18-15-19-56-58(51)64-60(54-31-39(3)30-41(5)59(54)66)65(56)57-32-40(4)52(44-16-13-12-14-17-44)37-53(57)45-24-26-49(27-25-45)61(6,7)8/h12-38,66H,1-11H3/i4D3,38D.

What are the key properties of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 868.21 g/mol, XLogP of 16.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153482508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).