2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol

C54H53N3O — CID 153478117

About 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol

2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol (PubChem CID 153478117) has the molecular formula C54H53N3O and a molecular weight of 776.14 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol
• PubChem CID: 153478117
• Molecular Formula: C54H53N3O
• Molecular Weight: 776.14 g/mol
• Exact Mass: 775.52
• IUPAC Name: 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol
• SMILES: [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccc(-c4ccccc4)c(C(C)(C)C)c3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C54H53N3O/c1-52(2,3)40-24-22-35(23-25-40)37-28-29-55-47(33-37)39-30-38(31-41(32-39)53(4,5)6)44-19-15-20-48-50(44)56-51(45-18-13-14-21-49(45)58)57(48)42-26-27-43(36-16-11-10-12-17-36)46(34-42)54(7,8)9/h10-34,58H,1-9H3/i1D3,2D3,3D3,22D,23D,24D,25D,28D,29D,33D
• InChIKey: VJUQBDWLKNKLIA-HYZAOKFUSA-N
• XLogP: 14.35
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.14
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol (CID 153478117) is 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol is [2H]c1nc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccc(-c4ccccc4)c(C(C)(C)C)c3)cc(C(C)(C)C)c2)c([2H])c(-c2c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c2[2H])c1[2H].

What is the InChIKey of 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol?

The InChIKey is VJUQBDWLKNKLIA-HYZAOKFUSA-N. The full InChI is InChI=1S/C54H53N3O/c1-52(2,3)40-24-22-35(23-25-40)37-28-29-55-47(33-37)39-30-38(31-41(32-39)53(4,5)6)44-19-15-20-48-50(44)56-51(45-18-13-14-21-49(45)58)57(48)42-26-27-43(36-16-11-10-12-17-36)46(34-42)54(7,8)9/h10-34,58H,1-9H3/i1D3,2D3,3D3,22D,23D,24D,25D,28D,29D,33D.

What are the key properties of 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol?

2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol has a molecular weight of 776.14 g/mol, XLogP of 14.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-tert-butyl-4-phenylphenyl)-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]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153478117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).