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

C59H63N3O — CID 153476499

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

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 153476499) has the molecular formula C59H63N3O and a molecular weight of 831.18 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 153476499
• Molecular Formula: C59H63N3O
• Molecular Weight: 831.18 g/mol
• Exact Mass: 830.50
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(-c5ccccc5)c(C(C)(C)C)c4)cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C59H63N3O/c1-36(2)39-21-23-40(24-22-39)42-27-28-60-53(34-42)45-29-44(30-46(31-45)58(7,8)9)49-19-16-20-54-55(49)61-57(51-33-43(37(3)4)32-50(38(5)6)56(51)63)62(54)47-25-26-48(41-17-14-13-15-18-41)52(35-47)59(10,11)12/h13-38,63H,1-12H3/i36D
• InChIKey: NJTCHNFOBOTXEE-MHOHFUQZSA-N
• XLogP: 16.43
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.18
LogP ≤ 5	16.43
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-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 153476499) is 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-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-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C(C)(C)c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C(C)C)cc(C(C)C)c4O)n5-c4ccc(-c5ccccc5)c(C(C)(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-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The InChIKey is NJTCHNFOBOTXEE-MHOHFUQZSA-N. The full InChI is InChI=1S/C59H63N3O/c1-36(2)39-21-23-40(24-22-39)42-27-28-60-53(34-42)45-29-44(30-46(31-45)58(7,8)9)49-19-16-20-54-55(49)61-57(51-33-43(37(3)4)32-50(38(5)6)56(51)63)62(54)47-25-26-48(41-17-14-13-15-18-41)52(35-47)59(10,11)12/h13-38,63H,1-12H3/i36D.

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

2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(3-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 831.18 g/mol, XLogP of 16.43, 9 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-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 153476499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).