2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C54H53N3O — CID 153479139

About 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153479139) has the molecular formula C54H53N3O and a molecular weight of 762.05 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153479139
• Molecular Formula: C54H53N3O
• Molecular Weight: 762.05 g/mol
• Exact Mass: 761.43
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(-c5ccccc5)cc(C([2H])(C)C)c4)cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C54H53N3O/c1-33(2)37-18-20-39(21-19-37)40-22-23-55-49(32-40)44-27-43(28-45(29-44)54(7,8)9)47-16-13-17-50-51(47)56-53(48-25-35(5)24-36(6)52(48)58)57(50)46-30-41(34(3)4)26-42(31-46)38-14-11-10-12-15-38/h10-34,58H,1-9H3/i33D,34D
• InChIKey: BVGSKQDTCWEBML-CUYYHCRDSA-N
• XLogP: 14.62
• 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	762.05
LogP ≤ 5	14.62
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-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153479139) is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(-c5ccccc5)cc(C([2H])(C)C)c4)cc(C(C)(C)C)c3)c2)cc1.

What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The InChIKey is BVGSKQDTCWEBML-CUYYHCRDSA-N. The full InChI is InChI=1S/C54H53N3O/c1-33(2)37-18-20-39(21-19-37)40-22-23-55-49(32-40)44-27-43(28-45(29-44)54(7,8)9)47-16-13-17-50-51(47)56-53(48-25-35(5)24-36(6)52(48)58)57(50)46-30-41(34(3)4)26-42(31-46)38-14-11-10-12-15-38/h10-34,58H,1-9H3/i33D,34D.

What are the key properties of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 762.05 g/mol, XLogP of 14.62, 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-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153479139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).