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

C55H55N3O — CID 153477560

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

2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol (PubChem CID 153477560) has the molecular formula C55H55N3O and a molecular weight of 776.08 g/mol. Its IUPAC name is 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153477560
• Molecular Formula: C55H55N3O
• Molecular Weight: 776.08 g/mol
• Exact Mass: 775.45
• IUPAC Name: 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(-c5ccccc5C(C)(C)C)c(C([2H])(C)C)c4)cc(C(C)C)c3)c2)cc1
• InChI: InChI=1S/C55H55N3O/c1-34(2)37-21-23-38(24-22-37)39-27-28-56-50(32-39)42-30-40(35(3)4)29-41(31-42)44-17-14-19-51-53(44)57-54(47-16-11-13-20-52(47)59)58(51)43-25-26-45(48(33-43)36(5)6)46-15-10-12-18-49(46)55(7,8)9/h10-36,59H,1-9H3/i34D,36D
• InChIKey: DATNCZIHMDPOBH-SQEFUBIVSA-N
• XLogP: 15.13
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.08
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol (CID 153477560) is 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol is [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(-c5ccccc5C(C)(C)C)c(C([2H])(C)C)c4)cc(C(C)C)c3)c2)cc1.

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

The InChIKey is DATNCZIHMDPOBH-SQEFUBIVSA-N. The full InChI is InChI=1S/C55H55N3O/c1-34(2)37-21-23-38(24-22-37)39-27-28-56-50(32-39)42-30-40(35(3)4)29-41(31-42)44-17-14-19-51-53(44)57-54(47-16-11-13-20-52(47)59)58(51)43-25-26-45(48(33-43)36(5)6)46-15-10-12-18-49(46)55(7,8)9/h10-36,59H,1-9H3/i34D,36D.

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

2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 776.08 g/mol, XLogP of 15.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153477560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).