2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

C60H71N3O — CID 153477767

About 2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153477767) has the molecular formula C60H71N3O and a molecular weight of 857.29 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153477767
• Molecular Formula: C60H71N3O
• Molecular Weight: 857.29 g/mol
• Exact Mass: 856.60
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(C5CC(C(C)C)CC(C([2H])(C)C)C5)cc4C([2H])([2H])[2H])cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C60H71N3O/c1-35(2)44-26-45(36(3)4)28-47(27-44)42-21-22-55(40(10)25-42)63-56-16-14-15-51(57(56)62-59(63)53-33-46(37(5)6)32-52(38(7)8)58(53)64)48-29-49(31-50(30-48)60(11,12)13)54-34-43(23-24-61-54)41-19-17-39(9)18-20-41/h14-25,29-38,44-45,47,64H,26-28H2,1-13H3/i9D3,10D3,35D
• InChIKey: RQHGJOIQTGBZQH-BRCSITAYSA-N
• XLogP: 16.77
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.29
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153477767) is 2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(C5CC(C(C)C)CC(C([2H])(C)C)C5)cc4C([2H])([2H])[2H])cc(C(C)(C)C)c3)c2)cc1.

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

The InChIKey is RQHGJOIQTGBZQH-BRCSITAYSA-N. The full InChI is InChI=1S/C60H71N3O/c1-35(2)44-26-45(36(3)4)28-47(27-44)42-21-22-55(40(10)25-42)63-56-16-14-15-51(57(56)62-59(63)53-33-46(37(5)6)32-52(38(7)8)58(53)64)48-29-49(31-50(30-48)60(11,12)13)54-34-43(23-24-61-54)41-19-17-39(9)18-20-41/h14-25,29-38,44-45,47,64H,26-28H2,1-13H3/i9D3,10D3,35D.

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

2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 857.29 g/mol, XLogP of 16.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylcyclohexyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153477767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).