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

C60H57N3O — CID 153477634

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

2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153477634) has the molecular formula C60H57N3O and a molecular weight of 846.20 g/mol. Its IUPAC name is 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153477634
• Molecular Formula: C60H57N3O
• Molecular Weight: 846.20 g/mol
• Exact Mass: 845.51
• IUPAC Name: 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3O)n4-c3cc(C([2H])([2H])[2H])c(-c4ccc(C(C)(C)C)cc4)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C60H57N3O/c1-37-19-21-41(22-20-37)44-27-28-61-53(35-44)46-32-45(33-48(34-46)60(8,9)10)49-17-14-18-54-56(49)62-58(52-30-38(2)29-40(4)57(52)64)63(54)55-31-39(3)50(36-51(55)42-15-12-11-13-16-42)43-23-25-47(26-24-43)59(5,6)7/h11-36,64H,1-10H3/i1D3,3D3,19D,20D,21D,22D
• InChIKey: XHUZHYQPOQNMMV-FLMRHXFHSA-N
• XLogP: 15.96
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.20
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153477634) is 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3O)n4-c3cc(C([2H])([2H])[2H])c(-c4ccc(C(C)(C)C)cc4)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1.

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

The InChIKey is XHUZHYQPOQNMMV-FLMRHXFHSA-N. The full InChI is InChI=1S/C60H57N3O/c1-37-19-21-41(22-20-37)44-27-28-61-53(35-44)46-32-45(33-48(34-46)60(8,9)10)49-17-14-18-54-56(49)62-58(52-30-38(2)29-40(4)57(52)64)63(54)55-31-39(3)50(36-51(55)42-15-12-11-13-16-42)43-23-25-47(26-24-43)59(5,6)7/h11-36,64H,1-10H3/i1D3,3D3,19D,20D,21D,22D.

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

2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 846.20 g/mol, XLogP of 15.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153477634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).