2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

C54H53N3O — CID 153480774

About 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153480774) has the molecular formula C54H53N3O and a molecular weight of 764.06 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153480774
• Molecular Formula: C54H53N3O
• Molecular Weight: 764.06 g/mol
• Exact Mass: 763.44
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C54H53N3O/c1-34(2)36-18-20-37(21-19-36)39-27-28-55-47(33-39)41-30-40(31-43(32-41)54(7,8)9)44-14-12-15-49-51(44)56-52(45-13-10-11-16-50(45)58)57(49)48-26-17-35(3)29-46(48)38-22-24-42(25-23-38)53(4,5)6/h10-34,58H,1-9H3/i3D3,34D
• InChIKey: AQEHZQQZCLVNPB-MKUQNNFUSA-N
• XLogP: 14.49
• 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	764.06
LogP ≤ 5	14.49
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-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153480774) is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1ccc(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is AQEHZQQZCLVNPB-MKUQNNFUSA-N. The full InChI is InChI=1S/C54H53N3O/c1-34(2)36-18-20-37(21-19-36)39-27-28-55-47(33-39)41-30-40(31-43(32-41)54(7,8)9)44-14-12-15-49-51(44)56-52(45-13-10-11-16-50(45)58)57(49)48-26-17-35(3)29-46(48)38-22-24-42(25-23-38)53(4,5)6/h10-34,58H,1-9H3/i3D3,34D.

What are the key properties of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 764.06 g/mol, XLogP of 14.49, 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-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153480774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).