zirconium(4+) ion tetrakis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

• ChemBase ID: 303647
• Molecular Formular: C44H76O8Zr
• Molecular Mass: 824.29344
• Monoisotopic Mass: 822.45872339
• SMILES: CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Zr+4]
• Canonical SMILES: [O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[Zr+4]
• InChI: InChI=1S/4C11H20O2.Zr/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;/h4*7,12H,1-6H3;/q;;;;+4/p-4/b4*8-7-
• InChIKey: MLSNEJQSDZMDFZ-DNSQIVDOSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(4+) ion tetrakis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
• IUPAC Traditional name: zirconium(4+) ion tetrakis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
• Synonyms: Zr(TMHD)4; Tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato)zirconium(IV); 四(2,2,6,6-四甲基-3,5-庚烷二酮)锆(IV)

Database IDs

• CAS Number: 18865-74-2
• MDL Number: MFCD00145380

CALCULATED PROPERTIES

• Acid pKa: 9.938291
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4095163
• LogD (pH = 7.4): 3.408277
• Log P: 3.4095323
• Molar Refractivity: 66.2857 cm^3
• Polarizability: 21.147709 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 318-320°C
• Boiling Point: 180°C/0.1mm subl.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99.99% (metals basis)