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

C67H71N3O — CID 163959784

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

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol (PubChem CID 163959784) has the molecular formula C67H71N3O and a molecular weight of 944.39 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol
• PubChem CID: 163959784
• Molecular Formula: C67H71N3O
• Molecular Weight: 944.39 g/mol
• Exact Mass: 943.62
• IUPAC Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-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([2H])([2H])[2H])C([2H])([2H])[2H])c2O)nc2c(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)ccn4)cc(C(C)(C)C)c3)cccc21
• InChI: InChI=1S/C67H71N3O/c1-41(2)49-32-50(42(3)4)34-51(33-49)47-27-28-60(43(5)31-47)70-61-22-18-21-56(62(61)69-64(70)57-39-55(66(9,10)11)40-58(63(57)71)67(12,13)14)52-35-53(37-54(36-52)65(6,7)8)59-38-48(29-30-68-59)46-25-23-45(24-26-46)44-19-16-15-17-20-44/h15-42,71H,1-14H3/i5D3,12D3,13D3,41D
• InChIKey: PIYWRRMTOVDXQI-GUNIMUNNSA-N
• XLogP: 18.58
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.39
LogP ≤ 5	18.58
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-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol?

The IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol (CID 163959784) is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol.

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

The canonical SMILES for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-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([2H])([2H])[2H])C([2H])([2H])[2H])c2O)nc2c(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)ccn4)cc(C(C)(C)C)c3)cccc21.

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

The InChIKey is PIYWRRMTOVDXQI-GUNIMUNNSA-N. The full InChI is InChI=1S/C67H71N3O/c1-41(2)49-32-50(42(3)4)34-51(33-49)47-27-28-60(43(5)31-47)70-61-22-18-21-56(62(61)69-64(70)57-39-55(66(9,10)11)40-58(63(57)71)67(12,13)14)52-35-53(37-54(36-52)65(6,7)8)59-38-48(29-30-68-59)46-25-23-45(24-26-46)44-19-16-15-17-20-44/h15-42,71H,1-14H3/i5D3,12D3,13D3,41D.

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

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol has a molecular weight of 944.39 g/mol, XLogP of 18.58, 10 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-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol is sourced from PubChem (CID 163959784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).