4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol

C59H63N3O — CID 167332215

About 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol (PubChem CID 167332215) has the molecular formula C59H63N3O and a molecular weight of 843.25 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol
• PubChem CID: 167332215
• Molecular Formula: C59H63N3O
• Molecular Weight: 843.25 g/mol
• Exact Mass: 842.58
• IUPAC Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol
• SMILES: [2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C)c3O)n4-c3ccc(CC(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C59H63N3O/c1-37(2)29-39-21-26-52(49(31-39)41-17-14-13-15-18-41)62-53-20-16-19-48(54(53)61-56(62)50-36-46(58(7,8)9)30-38(3)55(50)63)43-32-44(34-47(33-43)59(10,11)12)51-35-42(27-28-60-51)40-22-24-45(25-23-40)57(4,5)6/h13-28,30-37,63H,29H2,1-12H3/i4D3,5D3,6D3,22D,23D,24D,25D
• InChIKey: GWDDUNRMDJKOBW-KOTAVXLXSA-N
• XLogP: 15.86
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.25
LogP ≤ 5	15.86
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-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol?

The IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol (CID 167332215) is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol.

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

The canonical SMILES for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol is [2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C)c3O)n4-c3ccc(CC(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-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol?

The InChIKey is GWDDUNRMDJKOBW-KOTAVXLXSA-N. The full InChI is InChI=1S/C59H63N3O/c1-37(2)29-39-21-26-52(49(31-39)41-17-14-13-15-18-41)62-53-20-16-19-48(54(53)61-56(62)50-36-46(58(7,8)9)30-38(3)55(50)63)43-32-44(34-47(33-43)59(10,11)12)51-35-42(27-28-60-51)40-22-24-45(25-23-40)57(4,5)6/h13-28,30-37,63H,29H2,1-12H3/i4D3,5D3,6D3,22D,23D,24D,25D.

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

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol has a molecular weight of 843.25 g/mol, XLogP of 15.86, 8 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-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylpropyl)-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol is sourced from PubChem (CID 167332215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).