4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol

C58H61N3O — CID 164701297

About 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol (PubChem CID 164701297) has the molecular formula C58H61N3O and a molecular weight of 821.18 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol
• PubChem CID: 164701297
• Molecular Formula: C58H61N3O
• Molecular Weight: 821.18 g/mol
• Exact Mass: 820.51
• IUPAC Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol
• SMILES: [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C)c3O)n4-c3ccc(C([2H])(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C58H61N3O/c1-36(2)40-23-26-51(48(33-40)39-17-14-13-15-18-39)61-52-20-16-19-47(53(52)60-55(61)49-35-45(57(7,8)9)29-37(3)54(49)62)42-30-43(32-46(31-42)58(10,11)12)50-34-41(27-28-59-50)38-21-24-44(25-22-38)56(4,5)6/h13-36,62H,1-12H3/i21D,22D,24D,25D,36D
• InChIKey: XHGZGILOOXRRGE-FGFFGOEUSA-N
• XLogP: 15.79
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.18
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol?

The IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol (CID 164701297) is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol.

What is the SMILES notation for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol?

The canonical SMILES for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol is [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C)c3O)n4-c3ccc(C([2H])(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1.

What is the InChIKey of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol?

The InChIKey is XHGZGILOOXRRGE-FGFFGOEUSA-N. The full InChI is InChI=1S/C58H61N3O/c1-36(2)40-23-26-51(48(33-40)39-17-14-13-15-18-39)61-52-20-16-19-47(53(52)60-55(61)49-35-45(57(7,8)9)29-37(3)54(49)62)42-30-43(32-46(31-42)58(10,11)12)50-34-41(27-28-59-50)38-21-24-44(25-22-38)56(4,5)6/h13-36,62H,1-12H3/i21D,22D,24D,25D,36D.

What are the key properties of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol?

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol has a molecular weight of 821.18 g/mol, XLogP of 15.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol is sourced from PubChem (CID 164701297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).