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

Catalog Number	ACM34801951-1
CAS	34801-95-1
Structure
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
Purity	95%+
Appearance	Red-purple crystal
Storage	Under inert gas (nitrogen or Argon) at 2-8 °C
Complexity	312
Covalently-Bonded Unit Count	3
Exact Mass	509.05272
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