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

C52H49N3O — CID 163796406

About 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]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-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 163796406) has the molecular formula C52H49N3O and a molecular weight of 739.03 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-[4-(2-methylbutan-2-yl)-2-phenylphenyl]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-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 163796406
• Molecular Formula: C52H49N3O
• Molecular Weight: 739.03 g/mol
• Exact Mass: 738.43
• IUPAC Name: 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccc(C(C)(C)CC)cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C)c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C52H49N3O/c1-8-52(6,7)40-25-26-46(44(33-40)36-15-10-9-11-16-36)55-47-19-14-18-42(49(47)54-50(55)43-17-12-13-20-48(43)56)38-29-39(31-41(30-38)51(3,4)5)45-32-37(27-28-53-45)35-23-21-34(2)22-24-35/h9-33,56H,8H2,1-7H3/i21D,22D,23D,24D,27D,28D,32D
• InChIKey: AMKDMPFRKRIGDL-QZEWWUSDSA-N
• XLogP: 13.75
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.03
LogP ≤ 5	13.75
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-[4-(2-methylbutan-2-yl)-2-phenylphenyl]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-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol (CID 163796406) is 2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]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-[4-(2-methylbutan-2-yl)-2-phenylphenyl]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-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccc(C(C)(C)CC)cc3-c3ccccc3)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-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

The InChIKey is AMKDMPFRKRIGDL-QZEWWUSDSA-N. The full InChI is InChI=1S/C52H49N3O/c1-8-52(6,7)40-25-26-46(44(33-40)36-15-10-9-11-16-36)55-47-19-14-18-42(49(47)54-50(55)43-17-12-13-20-48(43)56)38-29-39(31-41(30-38)51(3,4)5)45-32-37(27-28-53-45)35-23-21-34(2)22-24-35/h9-33,56H,8H2,1-7H3/i21D,22D,23D,24D,27D,28D,32D.

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-[4-(2-methylbutan-2-yl)-2-phenylphenyl]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-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 739.03 g/mol, XLogP of 13.75, 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-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 163796406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).