iron(3+) ion tris((1Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)

• ChemBase ID: 296885
• Molecular Formular: C45H33FeO6
• Molecular Mass: 725.58492
• Monoisotopic Mass: 725.16265128
• SMILES: c1ccc(cc1)/C(=C/C(=O)c1ccccc1)/[O-].[Fe+3].c1ccc(cc1)/C(=C/C(=O)c1ccccc1)/[O-].c1ccc(cc1)/C(=C/C(=O)c1ccccc1)/[O-]
• Canonical SMILES: [O-]/C(=C\C(=O)c1ccccc1)/c1ccccc1.[O-]/C(=C\C(=O)c1ccccc1)/c1ccccc1.[O-]/C(=C\C(=O)c1ccccc1)/c1ccccc1.[Fe+3]
• InChI: InChI=1S/3C15H12O2.Fe/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h3*1-11,16H;/q;;;+3/p-3/b3*14-11-
• InChIKey: JWPHPBLJVLHKOZ-VPWWGWCISA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion tris((1Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
• IUPAC Traditional name: iron(3+) ion tris((1Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
• Synonyms: Iron(III) (DBM)3; Tris(dibenzoylmethanato)iron(III); Iron(III) 1,3-diphenyl-1,3-propanedionate; 三(1,3-二苯基-1,3-丙烷二酯)铁(III)

Database IDs

• MDL Number: MFCD14636458
• PubChem SID: 180682416
• PubChem CID: 16079117

CALCULATED PROPERTIES

• Acid pKa: 6.464488
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0921044
• LogD (pH = 7.4): 2.1591082
• Log P: 3.1367784
• Molar Refractivity: 79.3196 cm^3
• Polarizability: 25.693287 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否