3-({bis[(4-oxo-4-phenylbut-2-en-2-yl)oxy]chromio}oxy)-1-phenylbut-2-en-1-one

• ChemBase ID: 112089
• Molecular Formular: C30H27CrO6
• Molecular Mass: 535.52788
• Monoisotopic Mass: 535.12127108
• SMILES: C/C(=C\C(=O)c1ccccc1)/O[Cr](O/C(=C/C(=O)c1ccccc1)/C)O/C(=C\C(=O)c1ccccc1)/C
• Canonical SMILES: C/C(=C/C(=O)c1ccccc1)/O[Cr](O/C(=C/C(=O)c1ccccc1)/C)O/C(=C/C(=O)c1ccccc1)/C
• InChI: InChI=1S/3C10H10O2.Cr/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3*2-7,11H,1H3;/q;;;+3/p-3
• InChIKey: HSJUSPRRFFAVGQ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({bis[(4-oxo-4-phenylbut-2-en-2-yl)oxy]chromio}oxy)-1-phenylbut-2-en-1-one
• IUPAC Traditional name: 3-({bis[(4-oxo-4-phenylbut-2-en-2-yl)oxy]chromio}oxy)-1-phenylbut-2-en-1-one
• Synonyms: TRIS(1-PHENYL-1,3-BUTANEDIONO) CHROMIUM III

Database IDs

• CAS Number: 16432-36-3
• PubChem SID: 162097220
• PubChem CID: 25113521

CALCULATED PROPERTIES

• Acid pKa: 16.100132
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2343
• LogD (pH = 7.4): 3.2343
• Log P: 3.2343
• Molar Refractivity: 143.0727 cm^3
• Polarizability: 56.348232 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: GB7580000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• Risk Statements: R:22-58
• Safety Statements: S:36/37/39-61