(4Z)-2,2,6,6-tetramethyl-5-{[tris({[(3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl]oxy})zirconio]oxy}hept-4-en-3-one

• ChemBase ID: 303411
• Molecular Formular: C44H76O8Zr
• Molecular Mass: 824.29344
• Monoisotopic Mass: 822.45872339
• SMILES: CC(C)(C)/C(=C/C(=O)C(C)(C)C)/O[Zr](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
• Canonical SMILES: O=C(C(C)(C)C)/C=C(/C(C)(C)C)\O[Zr](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
• 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: (4Z)-2,2,6,6-tetramethyl-5-{[tris({[(3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl]oxy})zirconio]oxy}hept-4-en-3-one
• IUPAC Traditional name: (4Z)-2,2,6,6-tetramethyl-5-{[tris({[(3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl]oxy})zirconio]oxy}hept-4-en-3-one
• Synonyms: Zirconium tetrakis(2,2,6,6,-tetramethyl-3,5-heptanedionate); 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

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 14.3396
• LogD (pH = 7.4): 14.3396
• Log P: 14.3396
• Molar Refractivity: 218.084 cm^3
• Polarizability: 88.50613 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99.9%