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

C59H63N3O — CID 153478874

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 153478874) has the molecular formula C59H63N3O and a molecular weight of 833.19 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153478874
• Molecular Formula: C59H63N3O
• Molecular Weight: 833.19 g/mol
• Exact Mass: 832.52
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccc(CC(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C59H63N3O/c1-37(2)29-39-23-26-52(48(30-39)41-17-14-13-15-18-41)62-53-20-16-19-47(54(53)61-56(62)49-35-46(58(7,8)9)36-50(55(49)63)59(10,11)12)43-31-44(33-45(32-43)57(4,5)6)51-34-42(27-28-60-51)40-24-21-38(3)22-25-40/h13-28,30-37,63H,29H2,1-12H3/i3D3
• InChIKey: JRHXFBHMWCXRBR-HPRDVNIFSA-N
• XLogP: 15.86
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.19
LogP ≤ 5	15.86
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-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol (CID 153478874) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)n5-c4ccc(CC(C)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-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

The InChIKey is JRHXFBHMWCXRBR-HPRDVNIFSA-N. The full InChI is InChI=1S/C59H63N3O/c1-37(2)29-39-23-26-52(48(30-39)41-17-14-13-15-18-41)62-53-20-16-19-47(54(53)61-56(62)49-35-46(58(7,8)9)36-50(55(49)63)59(10,11)12)43-31-44(33-45(32-43)57(4,5)6)51-34-42(27-28-60-51)40-24-21-38(3)22-25-40/h13-28,30-37,63H,29H2,1-12H3/i3D3.

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 833.19 g/mol, XLogP of 15.86, 9 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-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153478874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).