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

C55H55N3O — CID 153478692

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

2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol (PubChem CID 153478692) has the molecular formula C55H55N3O and a molecular weight of 791.17 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
• PubChem CID: 153478692
• Molecular Formula: C55H55N3O
• Molecular Weight: 791.17 g/mol
• Exact Mass: 790.54
• IUPAC Name: 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C(C)(C)C)c3O)n4-c3ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C55H55N3O/c1-35-28-45(51(59)46(29-35)55(8,9)10)52-57-50-43(22-17-23-49(50)58(52)48-25-24-41(53(2,3)4)34-44(48)37-20-15-12-16-21-37)39-30-40(32-42(31-39)54(5,6)7)47-33-38(26-27-56-47)36-18-13-11-14-19-36/h11-34,59H,1-10H3/i2D3,3D3,4D3,11D,13D,14D,18D,19D,26D,27D,33D
• InChIKey: ZYALUASNOGZYLN-FZJPQFLPSA-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 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol?

The IUPAC name of 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol (CID 153478692) is 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol.

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

The canonical SMILES for 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3cc(C)cc(C(C)(C)C)c3O)n4-c3ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc3-c3ccccc3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c1[2H].

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

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

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

2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-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 2-tert-butyl-6-[4-[3-tert-butyl-5-[3,5,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol is sourced from PubChem (CID 153478692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).