1,3,5-triphenylpentane-1,5-dione

• ChemBase ID: 58803
• Molecular Formular: C23H20O2
• Molecular Mass: 328.4037
• Monoisotopic Mass: 328.14632988
• SMILES: c1cccc(c1)C(=O)CC(CC(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC(c1ccccc1)CC(=O)c1ccccc1
• InChI: InChI=1S/C23H20O2/c24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(25)20-14-8-3-9-15-20/h1-15,21H,16-17H2
• InChIKey: SQFIJFCIFAVGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triphenylpentane-1,5-dione
• IUPAC Traditional name: 1,3,5-triphenylpentane-1,5-dione
• Synonyms: 1,3,5-Triphenylpentane-1,5-dione

Database IDs

• CAS Number: 6263-84-9
• MDL Number: MFCD00043510
• PubChem SID: 162063566
• PubChem CID: 138708

CALCULATED PROPERTIES

• Acid pKa: 13.753295
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.975387
• LogD (pH = 7.4): 4.975387
• Log P: 4.975387
• Molar Refractivity: 100.4158 cm^3
• Polarizability: 38.883575 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false