2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol

C57H51N3O — CID 163891487

About 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol

2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 163891487) has the molecular formula C57H51N3O and a molecular weight of 801.10 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 163891487
• Molecular Formula: C57H51N3O
• Molecular Weight: 801.10 g/mol
• Exact Mass: 800.45
• IUPAC Name: 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccc(-c4c(-c5ccccc5)cccc4C(C)C)cc3C)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C)c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C57H51N3O/c1-36(2)46-18-13-19-47(40-15-9-8-10-16-40)54(46)42-27-28-51(38(4)31-42)60-52-21-14-20-48(55(52)59-56(60)49-17-11-12-22-53(49)61)43-32-44(34-45(33-43)57(5,6)7)50-35-41(29-30-58-50)39-25-23-37(3)24-26-39/h8-36,61H,1-7H3/i23D,24D,25D,26D,29D,30D,35D
• InChIKey: XVMMCQFHBIZRLQ-ZUIGUNSYSA-N
• XLogP: 15.17
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.10
LogP ≤ 5	15.17
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-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol (CID 163891487) is 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccc(-c4c(-c5ccccc5)cccc4C(C)C)cc3C)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C)c([2H])c2[2H])c1[2H].

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

The InChIKey is XVMMCQFHBIZRLQ-ZUIGUNSYSA-N. The full InChI is InChI=1S/C57H51N3O/c1-36(2)46-18-13-19-47(40-15-9-8-10-16-40)54(46)42-27-28-51(38(4)31-42)60-52-21-14-20-48(55(52)59-56(60)49-17-11-12-22-53(49)61)43-32-44(34-45(33-43)57(5,6)7)50-35-41(29-30-58-50)39-25-23-37(3)24-26-39/h8-36,61H,1-7H3/i23D,24D,25D,26D,29D,30D,35D.

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

2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 801.10 g/mol, XLogP of 15.17, 8 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-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-methyl-4-(2-phenyl-6-propan-2-ylphenyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 163891487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).