4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol

C55H55N3O — CID 167331888

About 4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol

4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol (PubChem CID 167331888) has the molecular formula C55H55N3O and a molecular weight of 791.17 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol
• PubChem CID: 167331888
• Molecular Formula: C55H55N3O
• Molecular Weight: 791.17 g/mol
• Exact Mass: 790.54
• IUPAC Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol
• SMILES: [2H]c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C)c3O)nc3c(-c4cc(-c5nc([2H])c([2H])c(-c6c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c6[2H])c5[2H])cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C55H55N3O/c1-35-29-42(54(5,6)7)34-46(51(35)59)52-57-50-45(20-16-22-49(50)58(52)48-21-15-14-19-44(48)37-17-12-11-13-18-37)39-30-40(32-43(31-39)55(8,9)10)47-33-38(27-28-56-47)36-23-25-41(26-24-36)53(2,3)4/h11-34,59H,1-10H3/i2D3,3D3,4D3,14D,23D,24D,25D,26D,27D,28D,33D
• InChIKey: HLFKJWNXFPWKFK-QYGJZSPCSA-N
• XLogP: 14.66
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.17
LogP ≤ 5	14.66
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-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol?

The IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol (CID 167331888) is 4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol.

What is the SMILES notation for 4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol?

The canonical SMILES for 4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol is [2H]c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C)c3O)nc3c(-c4cc(-c5nc([2H])c([2H])c(-c6c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c6[2H])c5[2H])cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1.

What is the InChIKey of 4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol?

The InChIKey is HLFKJWNXFPWKFK-QYGJZSPCSA-N. The full InChI is InChI=1S/C55H55N3O/c1-35-29-42(54(5,6)7)34-46(51(35)59)52-57-50-45(20-16-22-49(50)58(52)48-21-15-14-19-44(48)37-17-12-11-13-18-37)39-30-40(32-43(31-39)55(8,9)10)47-33-38(27-28-56-47)36-23-25-41(26-24-36)53(2,3)4/h11-34,59H,1-10H3/i2D3,3D3,4D3,14D,23D,24D,25D,26D,27D,28D,33D.

What are the key properties of 4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol?

4-tert-butyl-2-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol has a molecular weight of 791.17 g/mol, XLogP of 14.66, 6 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-[3,5,6-trideuterio-4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-deuterio-2-phenylphenyl)benzimidazol-2-yl]-6-methylphenol is sourced from PubChem (CID 167331888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).