1,5-Cyclooctadiene-(pyridyl)-(tricyclohexylphosphine)-iridium hexafluoropho

Catalog Number	ACM64536783-1
CAS	64536-78-3
Structure
Synonyms	Tricyclohexylphosphinecyclooctadienepyridineiridium PF6
Molecular Weight	804.9
Molecular Formula	C31H50F6IrNP2
Canonical SMILES	C1CCC(CC1)P(C2CCCCC2)C3CCCCC3.C1CC=CCCC=C1.C1=CC=NC=C1.F[P-](F)(F)(F)(F)F.[Ir]
InChI	InChI=1S/C18H33P.C8H12.C5H5N.F6P.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;1-7(2,3,4,5)6;/h16-18H,1-15H2;1-2,7-8H,3-6H2;1-5H;/q;-1;/b;2-1-,8-7-;
InChI Key	WLRQNTYCIFESRH-KJWGIZLLSA-N
Melting Point	175 °C
Purity	98%
Appearance	Orange red crystalline powder
Complexity	368
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	0
Exact Mass	805.29519
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	0
Isomeric SMILES	C1CCC(CC1)P(C2CCCCC2)C3CCCCC3.C1/C=C\CC/C=C\C1.C1=CC=NC=C1.F[P-](F)(F)(F)(F)F.[Ir]
Monoisotopic Mass	805.29519
Rotatable Bond Count	3
Topological Polar Surface Area	12.9 Ų