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

C62H69N3O — CID 153478050

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 153478050) has the molecular formula C62H69N3O and a molecular weight of 888.35 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153478050
• Molecular Formula: C62H69N3O
• Molecular Weight: 888.35 g/mol
• Exact Mass: 887.64
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccc(-c4ccccc4)c(CC(C)C)c3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C62H69N3O/c1-39(2)31-43-35-49(27-28-50(43)41-19-16-15-17-20-41)65-55-22-18-21-51(56(55)64-58(65)52-37-48(61(9,10)11)38-53(57(52)66)62(12,13)14)44-32-45(34-47(33-44)60(6,7)8)54-36-42(29-30-63-54)40-23-25-46(26-24-40)59(3,4)5/h15-30,32-39,66H,31H2,1-14H3/i3D3,4D3,5D3,23D,24D,25D,26D,29D,30D,36D
• InChIKey: ZTJWHSLDHRNZJX-XKARZQIXSA-N
• XLogP: 16.85
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.35
LogP ≤ 5	16.85
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-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol (CID 153478050) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccc(-c4ccccc4)c(CC(C)C)c3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c2[2H])c1[2H].

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

The InChIKey is ZTJWHSLDHRNZJX-XKARZQIXSA-N. The full InChI is InChI=1S/C62H69N3O/c1-39(2)31-43-35-49(27-28-50(43)41-19-16-15-17-20-41)65-55-22-18-21-51(56(55)64-58(65)52-37-48(61(9,10)11)38-53(57(52)66)62(12,13)14)44-32-45(34-47(33-44)60(6,7)8)54-36-42(29-30-63-54)40-23-25-46(26-24-40)59(3,4)5/h15-30,32-39,66H,31H2,1-14H3/i3D3,4D3,5D3,23D,24D,25D,26D,29D,30D,36D.

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 888.35 g/mol, XLogP of 16.85, 8 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-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153478050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).