![{[CurrentData.Name]}](https://resource.alfachemic.com/structure/34801-95-1.gif)
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
Defined Bond Stereocenter Count
3
Exact Mass
509.05272
H-Bond Acceptor
8
H-Bond Donor
1
Heavy Atom Count
22
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
