iridium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)

• ChemBase ID: 302721
• Molecular Formular: C15H21IrO6
• Molecular Mass: 489.54064
• Monoisotopic Mass: 490.09673939
• SMILES: C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Ir+3]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[Ir+3]
• InChI: InChI=1S/3C5H8O2.Ir/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-
• InChIKey: HLYTZTFNIRBLNA-LNTINUHCSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iridium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: iridium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• Synonyms: Iridium(III) acetylacetonate; Iridium(III) 2,4-pentanedionate; 2,4-戊二酮酸铱(III)

Database IDs

• CAS Number: 15635-87-7
• EC Number: 239-711-8
• MDL Number: MFCD00015353

CALCULATED PROPERTIES

• Acid pKa: 9.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 269-271°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: Ir 37.5% min