2-[1-(triphenylmethyl)-1H-imidazol-2-yl]acetaldehyde

• ChemBase ID: 271531
• Molecular Formular: C24H20N2O
• Molecular Mass: 352.4284
• Monoisotopic Mass: 352.15756327
• SMILES: n1(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(ncc1)CC=O
• Canonical SMILES: O=CCc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H20N2O/c27-19-16-23-25-17-18-26(23)24(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,17-19H,16H2
• InChIKey: MBRLMJMDPRIZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(triphenylmethyl)-1H-imidazol-2-yl]acetaldehyde
• IUPAC Traditional name: 2-[1-(triphenylmethyl)imidazol-2-yl]acetaldehyde
• Synonyms: 2-[1-(triphenylmethyl)-1H-imidazol-2-yl]acetaldehyde

Database IDs

• MDL Number: MFCD18089390
• PubChem SID: 164327441
• PubChem CID: 50990811

CALCULATED PROPERTIES

• Acid pKa: 12.993458
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5457883
• LogD (pH = 7.4): 5.0745773
• Log P: 5.092084
• Molar Refractivity: 108.8191 cm^3
• Polarizability: 41.479946 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.933

Product Information

• Purity: 95%