2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

C58H61N3O — CID 163995532

About 2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 163995532) has the molecular formula C58H61N3O and a molecular weight of 819.16 g/mol. Its IUPAC name is 2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 163995532
• Molecular Formula: C58H61N3O
• Molecular Weight: 819.16 g/mol
• Exact Mass: 818.50
• IUPAC Name: 2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(C)cc4-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C58H61N3O/c1-35(2)42-32-48(36(3)4)55(62)50(33-42)56-60-54-47(14-13-15-53(54)61(56)52-25-18-38(6)28-49(52)40-21-23-45(24-22-40)57(7,8)9)43-29-44(31-46(30-43)58(10,11)12)51-34-41(26-27-59-51)39-19-16-37(5)17-20-39/h13-36,62H,1-12H3/i5D3
• InChIKey: VLOZZULXPXCDQN-VPYROQPTSA-N
• XLogP: 15.92
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.16
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 163995532) is 2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

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

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

The InChIKey is VLOZZULXPXCDQN-VPYROQPTSA-N. The full InChI is InChI=1S/C58H61N3O/c1-35(2)42-32-48(36(3)4)55(62)50(33-42)56-60-54-47(14-13-15-53(54)61(56)52-25-18-38(6)28-49(52)40-21-23-45(24-22-40)57(7,8)9)43-29-44(31-46(30-43)58(10,11)12)51-34-41(26-27-59-51)39-19-16-37(5)17-20-39/h13-36,62H,1-12H3/i5D3.

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

2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 819.16 g/mol, XLogP of 15.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 163995532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).