4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol

C55H47N3O — CID 164743070

About 4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol

4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 164743070) has the molecular formula C55H47N3O and a molecular weight of 770.03 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 164743070
• Molecular Formula: C55H47N3O
• Molecular Weight: 770.03 g/mol
• Exact Mass: 769.40
• IUPAC Name: 4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)ccc3O)n4-c3ccccc3-c3ccccc3)cc(C([2H])(C)c3ccccc3)c2)cc1-c1ccccc1
• InChI: InChI=1S/C55H47N3O/c1-36-35-56-49(34-47(36)40-22-13-8-14-23-40)43-31-41(37(2)38-18-9-6-10-19-38)30-42(32-43)46-25-17-27-51-53(46)57-54(48-33-44(55(3,4)5)28-29-52(48)59)58(51)50-26-16-15-24-45(50)39-20-11-7-12-21-39/h6-35,37,59H,1-5H3/i1D3,37D
• InChIKey: HSDCGCIOJNCHAV-XGQQXKBISA-N
• XLogP: 14.22
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.03
LogP ≤ 5	14.22
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-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol (CID 164743070) is 4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

The canonical SMILES for 4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)ccc3O)n4-c3ccccc3-c3ccccc3)cc(C([2H])(C)c3ccccc3)c2)cc1-c1ccccc1.

What is the InChIKey of 4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

The InChIKey is HSDCGCIOJNCHAV-XGQQXKBISA-N. The full InChI is InChI=1S/C55H47N3O/c1-36-35-56-49(34-47(36)40-22-13-8-14-23-40)43-31-41(37(2)38-18-9-6-10-19-38)30-42(32-43)46-25-17-27-51-53(46)57-54(48-33-44(55(3,4)5)28-29-52(48)59)58(51)50-26-16-15-24-45(50)39-20-11-7-12-21-39/h6-35,37,59H,1-5H3/i1D3,37D.

What are the key properties of 4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

4-tert-butyl-2-[4-[3-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 770.03 g/mol, XLogP of 14.22, 9 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-(1-deuterio-1-phenylethyl)-5-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 164743070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).