2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol

C62H61N3O — CID 153479177

About 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol

2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (PubChem CID 153479177) has the molecular formula C62H61N3O and a molecular weight of 870.23 g/mol. Its IUPAC name is 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• PubChem CID: 153479177
• Molecular Formula: C62H61N3O
• Molecular Weight: 870.23 g/mol
• Exact Mass: 869.52
• IUPAC Name: 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C([2H])(C)C)cc(C([2H])(C)C)c4O)n5-c4ccc(-c5ccccc5C(C)(C)C)c(C([2H])(C)C)c4)c3)c2)cc1
• InChI: InChI=1S/C62H61N3O/c1-38(2)45-34-54(40(5)6)60(66)55(35-45)61-64-59-50(20-16-22-58(59)65(61)49-27-28-51(53(37-49)39(3)4)52-19-14-15-21-56(52)62(8,9)10)47-31-46(42-17-12-11-13-18-42)32-48(33-47)57-36-44(29-30-63-57)43-25-23-41(7)24-26-43/h11-40,66H,1-10H3/i7D3,38D,39D,40D
• InChIKey: XFHYZWWWOABQND-DSGSWSDTSA-N
• XLogP: 17.10
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.23
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol (CID 153479177) is 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C([2H])(C)C)cc(C([2H])(C)C)c4O)n5-c4ccc(-c5ccccc5C(C)(C)C)c(C([2H])(C)C)c4)c3)c2)cc1.

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

The InChIKey is XFHYZWWWOABQND-DSGSWSDTSA-N. The full InChI is InChI=1S/C62H61N3O/c1-38(2)45-34-54(40(5)6)60(66)55(35-45)61-64-59-50(20-16-22-58(59)65(61)49-27-28-51(53(37-49)39(3)4)52-19-14-15-21-56(52)62(8,9)10)47-31-46(42-17-12-11-13-18-42)32-48(33-47)57-36-44(29-30-63-57)43-25-23-41(7)24-26-43/h11-40,66H,1-10H3/i7D3,38D,39D,40D.

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

2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol has a molecular weight of 870.23 g/mol, XLogP of 17.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol is sourced from PubChem (CID 153479177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).