2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

C66H69N3O — CID 153481862

About 2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153481862) has the molecular formula C66H69N3O and a molecular weight of 925.33 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153481862
• Molecular Formula: C66H69N3O
• Molecular Weight: 925.33 g/mol
• Exact Mass: 924.58
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2cc(C(C)C)cc(C([2H])(C)C)c2)ccc1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)c3)cccc21
• InChI: InChI=1S/C66H69N3O/c1-40(2)44-22-24-46(25-23-44)48-28-29-67-59(37-48)54-35-51(45-18-15-14-16-19-45)34-53(36-54)56-20-17-21-61-62(56)68-64(57-38-55(65(8,9)10)39-58(63(57)70)66(11,12)13)69(61)60-27-26-47(30-43(60)7)52-32-49(41(3)4)31-50(33-52)42(5)6/h14-42,70H,1-13H3/i7D3,40D,41D
• InChIKey: RICIRCHIZGDKFX-CCFDFPLDSA-N
• XLogP: 18.40
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.33
LogP ≤ 5	18.40
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-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153481862) is 2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-c2cc(C(C)C)cc(C([2H])(C)C)c2)ccc1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccc(C([2H])(C)C)cc5)ccn4)c3)cccc21.

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

The InChIKey is RICIRCHIZGDKFX-CCFDFPLDSA-N. The full InChI is InChI=1S/C66H69N3O/c1-40(2)44-22-24-46(25-23-44)48-28-29-67-59(37-48)54-35-51(45-18-15-14-16-19-45)34-53(36-54)56-20-17-21-61-62(56)68-64(57-38-55(65(8,9)10)39-58(63(57)70)66(11,12)13)69(61)60-27-26-47(30-43(60)7)52-32-49(41(3)4)31-50(33-52)42(5)6/h14-42,70H,1-13H3/i7D3,40D,41D.

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

2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 925.33 g/mol, XLogP of 18.40, 11 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-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153481862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).