(1,5-Cyclooctadiene)(hexafluoroacetylacetonato)iridium(I)

• Catalog Number: ACM34801951-1
• Product Name: (1,5-Cyclooctadiene)(hexafluoroacetylacetonato)iridium(I)
• CAS: 34801-95-1
• Category: Iridium series of catalysts
• Synonyms: (1Z,5Z)-Cycloocta-1,5-diene;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
• IUPAC Name: (1Z,5Z)-Cycloocta-1,5-diene;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
• Molecular Weight: 508.46
• Molecular Formula: C13H14F6IrO2
• Canonical SMILES: C1CC=CCCC=C1.C(=C(C(F)(F)F)O)C(=O)C(F)(F)F.[Ir]
• InChI: InChI=1S/C8H12.C5H2F6O2.Ir/c1-2-4-6-8-7-5-3-1;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-2,7-8H,3-6H2;1,12H;/b2-1-,8-7-;2-1-
• InChI Key: RJDBUPVOMYVRMJ-OJKFPHAYSA-N
• Melting Point: 101-110 °C
• Appearance: Red-purple crystal
• Storage: Under inert gas (nitrogen or Argon) at 2-8 °C
• Complexity: 312
• Covalently-Bonded Unit Count: 3
• Defined Bond Stereocenter Count: 3
• Exact Mass: 509.05272
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Heavy Atom Count: 22
• Hydrogen Bond Acceptor Count: 8
• Hydrogen Bond Donor Count: 1
• Isomeric SMILES: C1/C=C\CC/C=C\C1.C(=C(\O)/C(F)(F)F)\C(=O)C(F)(F)F.[Ir]
• Monoisotopic Mass: 509.05272
• Rotatable Bond Count: 1
• Topological Polar Surface Area: 37.3 Ų