iron(3+) ion tris(3-oxo-1-phenylbut-1-en-1-olate)

• ChemBase ID: 112090
• Molecular Formular: C30H27FeO6
• Molecular Mass: 539.37678
• Monoisotopic Mass: 539.11570108
• SMILES: [Fe+3].CC(=O)/C=C(\[O-])/c1ccccc1.CC(=O)/C=C(\[O-])/c1ccccc1.CC(=O)/C=C(\[O-])/c1ccccc1
• Canonical SMILES: [O-]/C(=C\C(=O)C)/c1ccccc1.[O-]/C(=C\C(=O)C)/c1ccccc1.[O-]/C(=C\C(=O)C)/c1ccccc1.[Fe+3]
• InChI: InChI=1S/3C10H10O2.Fe/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3*2-7,12H,1H3;/q;;;+3/p-3
• InChIKey: AKTNILSPEUKFSK-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion tris(3-oxo-1-phenylbut-1-en-1-olate)
• IUPAC Traditional name: ferric iron tris(3-oxo-1-phenylbut-1-en-1-olate)
• Synonyms: TRIS(1-PHENYL-1,3-BUTANEDIONO) IRON III

Database IDs

• CAS Number: 14323-17-2
• PubChem SID: 162097201
• PubChem CID: 5488997

CALCULATED PROPERTIES

• Acid pKa: 8.621746
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7118374
• LogD (pH = 7.4): 1.6868918
• Log P: 1.7121649
• Molar Refractivity: 59.0536 cm^3
• Polarizability: 17.925251 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222512

MP Biomedicals Rare Chemical collection