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

C54H53N3O — CID 153482626

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

2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 153482626) has the molecular formula C54H53N3O and a molecular weight of 773.12 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153482626
• Molecular Formula: C54H53N3O
• Molecular Weight: 773.12 g/mol
• Exact Mass: 772.50
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccc(-c4ccccc4)c(CC(C)C)c3)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C54H53N3O/c1-35(2)29-39-33-44(25-26-45(39)37-15-10-9-11-16-37)57-49-19-14-18-46(51(49)56-52(57)47-17-12-13-20-50(47)58)40-30-41(32-43(31-40)54(6,7)8)48-34-38(27-28-55-48)36-21-23-42(24-22-36)53(3,4)5/h9-28,30-35,58H,29H2,1-8H3/i3D3,4D3,5D3,21D,22D,23D,24D
• InChIKey: AIXCQFWYJWDSGM-OFHDDCACSA-N
• XLogP: 14.25
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.12
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol (CID 153482626) is 2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol is [2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccc(-c4ccccc4)c(CC(C)C)c3)cc(C(C)(C)C)c2)c1.

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

The InChIKey is AIXCQFWYJWDSGM-OFHDDCACSA-N. The full InChI is InChI=1S/C54H53N3O/c1-35(2)29-39-33-44(25-26-45(39)37-15-10-9-11-16-37)57-49-19-14-18-46(51(49)56-52(57)47-17-12-13-20-50(47)58)40-30-41(32-43(31-40)54(6,7)8)48-34-38(27-28-55-48)36-21-23-42(24-22-36)53(3,4)5/h9-28,30-35,58H,29H2,1-8H3/i3D3,4D3,5D3,21D,22D,23D,24D.

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

2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 773.12 g/mol, XLogP of 14.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153482626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).