1,2,4,5-tetraphenylpentane-1,5-dione

• ChemBase ID: 138989
• Molecular Formular: C29H24O2
• Molecular Mass: 404.49966
• Monoisotopic Mass: 404.17763001
• SMILES: c1ccc(cc1)C(CC(c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)CC(C(=O)c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H24O2/c30-28(24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)21-27(23-15-7-2-8-16-23)29(31)25-19-11-4-12-20-25/h1-20,26-27H,21H2
• InChIKey: KPOYPXGVRAXXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetraphenylpentane-1,5-dione
• IUPAC Traditional name: 1,2,4,5-tetraphenylpentane-1,5-dione
• Synonyms: 1,2,4,5-Tetraphenyl-1,5-pentanedione; 1,2,4,5-四苯基-1,5-戊二酮

Database IDs

• CAS Number: 41848-69-5
• MDL Number: MFCD00010397
• PubChem SID: 162233240
• PubChem CID: 337945

CALCULATED PROPERTIES

• Acid pKa: 12.253857
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.9081445
• LogD (pH = 7.4): 6.908144
• Log P: 6.9081445
• Molar Refractivity: 125.1112 cm^3
• Polarizability: 48.517056 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C29H24O2