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

C56H57N3O — CID 167331817

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

2,4-ditert-butyl-6-[1-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 167331817) has the molecular formula C56H57N3O and a molecular weight of 794.13 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 167331817
• Molecular Formula: C56H57N3O
• Molecular Weight: 794.13 g/mol
• Exact Mass: 793.49
• IUPAC Name: 2,4-ditert-butyl-6-[1-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccc(C(C)(C)C)cc4C([2H])([2H])[2H])c3)c2)cc1
• InChI: InChI=1S/C56H57N3O/c1-35-20-22-38(23-21-35)39-26-27-57-48(32-39)42-30-40(37-16-13-12-14-17-37)29-41(31-42)45-18-15-19-50-51(45)58-53(59(50)49-25-24-43(28-36(49)2)54(3,4)5)46-33-44(55(6,7)8)34-47(52(46)60)56(9,10)11/h12-34,60H,1-11H3/i1D3,2D3
• InChIKey: BVXIHYDVENOLSO-WFGJKAKNSA-N
• XLogP: 14.97
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.13
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,4-ditert-butyl-6-[1-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (CID 167331817) is 2,4-ditert-butyl-6-[1-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[1-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccc(C(C)(C)C)cc4C([2H])([2H])[2H])c3)c2)cc1.

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

The InChIKey is BVXIHYDVENOLSO-WFGJKAKNSA-N. The full InChI is InChI=1S/C56H57N3O/c1-35-20-22-38(23-21-35)39-26-27-57-48(32-39)42-30-40(37-16-13-12-14-17-37)29-41(31-42)45-18-15-19-50-51(45)58-53(59(50)49-25-24-43(28-36(49)2)54(3,4)5)46-33-44(55(6,7)8)34-47(52(46)60)56(9,10)11/h12-34,60H,1-11H3/i1D3,2D3.

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

2,4-ditert-butyl-6-[1-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 794.13 g/mol, XLogP of 14.97, 8 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-[1-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 167331817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).