2-(4-phenylphenyl)indolizine-3-carbaldehyde

• ChemBase ID: 78506
• Molecular Formular: C21H15NO
• Molecular Mass: 297.3499
• Monoisotopic Mass: 297.11536411
• SMILES: n12ccccc1cc(c2C=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=Cc1c(cc2n1cccc2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H15NO/c23-15-21-20(14-19-8-4-5-13-22(19)21)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-15H
• InChIKey: VXQZXAROVXVMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenyl)indolizine-3-carbaldehyde
• IUPAC Traditional name: 2-(4-phenylphenyl)indolizine-3-carbaldehyde
• Synonyms: 2-(Biphenyl-4-yl)indolizine-3-carboxaldehyde

Database IDs

• CAS Number: 558473-55-5
• MDL Number: MFCD05178577
• PubChem SID: 162043272
• PubChem CID: 3778188

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.536714
• LogD (pH = 7.4): 4.536714
• Log P: 4.536714
• Molar Refractivity: 94.8746 cm^3
• Polarizability: 38.95215 Å^3
• Polar Surface Area: 21.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant