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

C56H57N3O — CID 153477064

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

2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol (PubChem CID 153477064) has the molecular formula C56H57N3O and a molecular weight of 796.14 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
• PubChem CID: 153477064
• Molecular Formula: C56H57N3O
• Molecular Weight: 796.14 g/mol
• Exact Mass: 795.50
• IUPAC Name: 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C(C)(C)C)c3O)n4-c3ccc(C(C)(C)CC)cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C56H57N3O/c1-11-56(9,10)42-25-26-49(45(35-42)38-21-16-13-17-22-38)59-50-24-18-23-44(51(50)58-53(59)46-29-36(2)30-47(52(46)60)55(6,7)8)40-31-41(33-43(32-40)54(3,4)5)48-34-39(27-28-57-48)37-19-14-12-15-20-37/h12-35,60H,11H2,1-10H3/i12D,14D,15D,19D,20D,27D,28D,34D
• InChIKey: KJLXQXSQDQFQOF-MLGBZQMJSA-N
• XLogP: 15.05
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.14
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol (CID 153477064) is 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol.

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

The canonical SMILES for 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C(C)(C)C)c3O)n4-c3ccc(C(C)(C)CC)cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H].

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

The InChIKey is KJLXQXSQDQFQOF-MLGBZQMJSA-N. The full InChI is InChI=1S/C56H57N3O/c1-11-56(9,10)42-25-26-49(45(35-42)38-21-16-13-17-22-38)59-50-24-18-23-44(51(50)58-53(59)46-29-36(2)30-47(52(46)60)55(6,7)8)40-31-41(33-43(32-40)54(3,4)5)48-34-39(27-28-57-48)37-19-14-12-15-20-37/h12-35,60H,11H2,1-10H3/i12D,14D,15D,19D,20D,27D,28D,34D.

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

2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol has a molecular weight of 796.14 g/mol, XLogP of 15.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol is sourced from PubChem (CID 153477064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).