2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one

C32H38N2O2 — CID 139155076

IUPAC2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one
SMILESCC(C)(C)c1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(O)c(C(C)(C)C)c1.CC(C)=O
InChIInChI=1S/C29H32N2O.C3H6O/c1-28(2,3)21-17-22(26(32)23(18-21)29(4,5)6)27-30-24(19-13-9-7-10-14-19)25(31-27)20-15-11-8-12-16-20;1-3(2)4/h7-18,32H,1-6H3,(H,30,31);1-2H3
InChIKeyFXMMBRZCPHOOEK-UHFFFAOYSA-N
MW482.67 g/mol
LogP8.31
Rot. Bonds3

About 2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one

2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one (PubChem CID 139155076) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one
PubChem CID139155076
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Name2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one
SMILESCC(C)(C)c1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(O)c(C(C)(C)C)c1.CC(C)=O
InChIInChI=1S/C29H32N2O.C3H6O/c1-28(2,3)21-17-22(26(32)23(18-21)29(4,5)6)27-30-24(19-13-9-7-10-14-19)25(31-27)20-15-11-8-12-16-20;1-3(2)4/h7-18,32H,1-6H3,(H,30,31);1-2H3
InChIKeyFXMMBRZCPHOOEK-UHFFFAOYSA-N
XLogP8.31
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one?
The IUPAC name of 2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one (CID 139155076) is 2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one.
What is the SMILES notation for 2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one?
The canonical SMILES for 2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one is CC(C)(C)c1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(O)c(C(C)(C)C)c1.CC(C)=O.
What is the InChIKey of 2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one?
The InChIKey is FXMMBRZCPHOOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O.C3H6O/c1-28(2,3)21-17-22(26(32)23(18-21)29(4,5)6)27-30-24(19-13-9-7-10-14-19)25(31-27)20-15-11-8-12-16-20;1-3(2)4/h7-18,32H,1-6H3,(H,30,31);1-2H3.
What are the key properties of 2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one?
2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one has a molecular weight of 482.67 g/mol, XLogP of 8.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(4,5-diphenyl-1H-imidazol-2-yl)phenol;propan-2-one is sourced from PubChem (CID 139155076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).