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

C₆₀H₆₅N₃O — CID 153482594

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 153482594) has the molecular formula C₆₀H₆₅N₃O and a molecular weight of 851.24 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153482594
• Molecular Formula: C₆₀H₆₅N₃O
• Molecular Weight: 851.24 g/mol
• Exact Mass: 850.56
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccc(C(C)(C)CC)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C60H65N3O/c1-14-60(12,13)44-27-28-52(48(35-44)40-19-16-15-17-20-40)63-53-22-18-21-47(54(53)62-56(63)49-36-46(58(6,7)8)37-50(55(49)64)59(9,10)11)42-31-43(33-45(32-42)57(3,4)5)51-34-41(29-30-61-51)39-25-23-38(2)24-26-39/h15-37,64H,14H2,1-13H3/i2D3,23D,24D,25D,26D
• InChIKey: JVRDSKIOWCNVMF-OZGSJXIISA-N
• XLogP: 16.35
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.24
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol (CID 153482594) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

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

What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

The InChIKey is JVRDSKIOWCNVMF-OZGSJXIISA-N. The full InChI is InChI=1S/C60H65N3O/c1-14-60(12,13)44-27-28-52(48(35-44)40-19-16-15-17-20-40)63-53-22-18-21-47(54(53)62-56(63)49-36-46(58(6,7)8)37-50(55(49)64)59(9,10)11)42-31-43(33-45(32-42)57(3,4)5)51-34-41(29-30-61-51)39-25-23-38(2)24-26-39/h15-37,64H,14H2,1-13H3/i2D3,23D,24D,25D,26D.

What are the key properties of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 851.24 g/mol, XLogP of 16.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153482594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153482594 — identifiers, structure, computed properties (public domain)

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