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

C67H71N3O — CID 163456536

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

2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuterio-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 163456536) has the molecular formula C67H71N3O and a molecular weight of 944.39 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuterio-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuterio-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 163456536
• Molecular Formula: C67H71N3O
• Molecular Weight: 944.39 g/mol
• Exact Mass: 943.62
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuterio-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)C)cc(C(C)C)c3O)n4-c3ccc(-c4c(-c5ccccc5)cccc4C(C)(C)C)cc3C([2H])([2H])[2H])cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C67H71N3O/c1-41(2)48-38-55(42(3)4)63(71)56(39-48)64-69-62-54(49-35-50(37-52(36-49)66(9,10)11)58-40-46(32-33-68-58)44-26-29-51(30-27-44)65(6,7)8)23-19-25-60(62)70(64)59-31-28-47(34-43(59)5)61-53(45-20-16-15-17-21-45)22-18-24-57(61)67(12,13)14/h15-42,71H,1-14H3/i5D3,26D,27D,29D,30D,32D,33D,40D
• InChIKey: LMISYXWGILLSNT-MKPMVNCBSA-N
• XLogP: 18.58
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.39
LogP ≤ 5	18.58
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-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuterio-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuterio-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 163456536) is 2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuterio-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuterio-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)C)cc(C(C)C)c3O)n4-c3ccc(-c4c(-c5ccccc5)cccc4C(C)(C)C)cc3C([2H])([2H])[2H])cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c1[2H].

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

The InChIKey is LMISYXWGILLSNT-MKPMVNCBSA-N. The full InChI is InChI=1S/C67H71N3O/c1-41(2)48-38-55(42(3)4)63(71)56(39-48)64-69-62-54(49-35-50(37-52(36-49)66(9,10)11)58-40-46(32-33-68-58)44-26-29-51(30-27-44)65(6,7)8)23-19-25-60(62)70(64)59-31-28-47(34-43(59)5)61-53(45-20-16-15-17-21-45)22-18-24-57(61)67(12,13)14/h15-42,71H,1-14H3/i5D3,26D,27D,29D,30D,32D,33D,40D.

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

2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuterio-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 944.39 g/mol, XLogP of 18.58, 10 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-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6-trideuterio-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 163456536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).