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

C67H71N3O — CID 163913193

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

2-[1-[2-(4-tert-butylphenyl)-4-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 163913193) has the molecular formula C67H71N3O and a molecular weight of 950.42 g/mol. Its IUPAC name is 2-[1-[2-(4-tert-butylphenyl)-4-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 163913193
• Molecular Formula: C67H71N3O
• Molecular Weight: 950.42 g/mol
• Exact Mass: 949.66
• IUPAC Name: 2-[1-[2-(4-tert-butylphenyl)-4-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]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-c3cc(-c4ccccc4)c(C)cc3-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C67H71N3O/c1-41(2)48-37-55(42(3)4)63(71)58(38-48)64-69-62-54(49-34-50(36-53(35-49)67(12,13)14)59-39-47(31-32-68-59)44-23-27-51(28-24-44)65(6,7)8)21-18-22-60(62)70(64)61-40-56(45-19-16-15-17-20-45)43(5)33-57(61)46-25-29-52(30-26-46)66(9,10)11/h15-42,71H,1-14H3/i6D3,7D3,8D3,23D,24D,27D,28D,31D,32D,39D
• InChIKey: BFRRLYSQDIYYAH-XIAZOERASA-N
• XLogP: 18.58
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.42
LogP ≤ 5	18.58
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-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 163913193) is 2-[1-[2-(4-tert-butylphenyl)-4-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]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-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]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-c3cc(-c4ccccc4)c(C)cc3-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c2[2H])c1[2H].

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

The InChIKey is BFRRLYSQDIYYAH-XIAZOERASA-N. The full InChI is InChI=1S/C67H71N3O/c1-41(2)48-37-55(42(3)4)63(71)58(38-48)64-69-62-54(49-34-50(36-53(35-49)67(12,13)14)59-39-47(31-32-68-59)44-23-27-51(28-24-44)65(6,7)8)21-18-22-60(62)70(64)61-40-56(45-19-16-15-17-20-45)43(5)33-57(61)46-25-29-52(30-26-46)66(9,10)11/h15-42,71H,1-14H3/i6D3,7D3,8D3,23D,24D,27D,28D,31D,32D,39D.

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

2-[1-[2-(4-tert-butylphenyl)-4-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 950.42 g/mol, XLogP of 18.58, 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-methyl-5-phenylphenyl]-4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 163913193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).