1-(triphenylmethyl)-1H-imidazole-2-carbaldehyde

• ChemBase ID: 77927
• Molecular Formular: C23H18N2O
• Molecular Mass: 338.40182
• Monoisotopic Mass: 338.14191321
• SMILES: n1(c(ncc1)C=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=Cc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H18N2O/c26-18-22-24-16-17-25(22)23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
• InChIKey: QYVILFCVZUELEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(triphenylmethyl)-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 1-(triphenylmethyl)imidazole-2-carbaldehyde
• Synonyms: 1-Trityl-1H-imidazole-2-carboxaldehyde

Database IDs

• CAS Number: 67478-50-6
• MDL Number: MFCD03453110
• PubChem SID: 162042768
• PubChem CID: 618253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.599291
• LogD (pH = 7.4): 5.613956
• Log P: 5.614147
• Molar Refractivity: 105.0077 cm^3
• Polarizability: 39.625687 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190-193°C

Safety Information

• Storage Warning: Irritant