2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol

C66H69N3O — CID 153481202

About 2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol

2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol (PubChem CID 153481202) has the molecular formula C66H69N3O and a molecular weight of 936.40 g/mol. Its IUPAC name is 2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol
• PubChem CID: 153481202
• Molecular Formula: C66H69N3O
• Molecular Weight: 936.40 g/mol
• Exact Mass: 935.64
• IUPAC Name: 2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-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)cc(C(C)(C)C)c3O)n4-c3ccc(-c4c(-c5ccccc5)cccc4C(C)(C)C)cc3C([2H])([2H])[2H])cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C66H69N3O/c1-41-34-53(61(70)55(35-41)66(12,13)14)62-68-60-52(47-37-48(39-50(38-47)64(6,7)8)56-40-45(32-33-67-56)43-26-29-49(30-27-43)63(3,4)5)23-19-25-58(60)69(62)57-31-28-46(36-42(57)2)59-51(44-20-16-15-17-21-44)22-18-24-54(59)65(9,10)11/h15-40,70H,1-14H3/i2D3,3D3,4D3,5D3,26D,27D,29D,30D
• InChIKey: ZSQIQXVGYOFVGJ-XGIQUFDJSA-N
• XLogP: 17.93
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.40
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol?

The IUPAC name of 2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol (CID 153481202) is 2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol.

What is the SMILES notation for 2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol?

The canonical SMILES for 2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-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)cc(C(C)(C)C)c3O)n4-c3ccc(-c4c(-c5ccccc5)cccc4C(C)(C)C)cc3C([2H])([2H])[2H])cc(C(C)(C)C)c2)c1.

What is the InChIKey of 2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol?

The InChIKey is ZSQIQXVGYOFVGJ-XGIQUFDJSA-N. The full InChI is InChI=1S/C66H69N3O/c1-41-34-53(61(70)55(35-41)66(12,13)14)62-68-60-52(47-37-48(39-50(38-47)64(6,7)8)56-40-45(32-33-67-56)43-26-29-49(30-27-43)63(3,4)5)23-19-25-58(60)69(62)57-31-28-46(36-42(57)2)59-51(44-20-16-15-17-21-44)22-18-24-54(59)65(9,10)11/h15-40,70H,1-14H3/i2D3,3D3,4D3,5D3,26D,27D,29D,30D.

What are the key properties of 2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol?

2-tert-butyl-6-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol has a molecular weight of 936.40 g/mol, XLogP of 17.93, 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-[1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]-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]benzimidazol-2-yl]-4-methylphenol is sourced from PubChem (CID 153481202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).