2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

C57H59N3O — CID 153478500

About 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol

2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153478500) has the molecular formula C57H59N3O and a molecular weight of 809.16 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153478500
• Molecular Formula: C57H59N3O
• Molecular Weight: 809.16 g/mol
• Exact Mass: 808.51
• IUPAC Name: 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)C)cc(C(C)C)c3O)n4-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C57H59N3O/c1-35(2)41-31-49(36(3)4)54(61)50(32-41)55-59-53-48(18-15-19-52(53)60(55)47-30-42(38-16-13-12-14-17-38)27-46(34-47)57(9,10)11)43-26-44(29-45(28-43)56(6,7)8)51-33-40(24-25-58-51)39-22-20-37(5)21-23-39/h12-36,61H,1-11H3/i5D3,20D,21D,22D,23D
• InChIKey: GQMOVHBFNLXJMY-AFAVTCONSA-N
• XLogP: 15.61
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.16
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The IUPAC name of 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153478500) is 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

The canonical SMILES for 2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3cc(C(C)C)cc(C(C)C)c3O)n4-c3cc(-c4ccccc4)cc(C(C)(C)C)c3)cc(C(C)(C)C)c2)c1.

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

The InChIKey is GQMOVHBFNLXJMY-AFAVTCONSA-N. The full InChI is InChI=1S/C57H59N3O/c1-35(2)41-31-49(36(3)4)54(61)50(32-41)55-59-53-48(18-15-19-52(53)60(55)47-30-42(38-16-13-12-14-17-38)27-46(34-47)57(9,10)11)43-26-44(29-45(28-43)56(6,7)8)51-33-40(24-25-58-51)39-22-20-37(5)21-23-39/h12-36,61H,1-11H3/i5D3,20D,21D,22D,23D.

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

2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 809.16 g/mol, XLogP of 15.61, 9 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-5-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153478500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).