(1,5-Cyclooctadiene)bis(methyldiphenylphosphine)iridium(I) hexafluorophosphate

Catalog Number	ACM38465860-1
CAS	38465-86-0
Structure
Synonyms	(1Z,5Z)-Cycloocta-1,5-diene;iridium;methyl(diphenyl)phosphane;hexafluorophosphate
IUPAC Name	(1Z,5Z)-cycloocta-1,5-diene;iridium;methyl(diphenyl)phosphane;hexafluorophosphate;
Molecular Weight	845.8
Molecular Formula	C34H38F6IrP3
Canonical SMILES	CP(C1=CC=CC=C1)C2=CC=CC=C2.CP(C1=CC=CC=C1)C2=CC=CC=C2.C1CC=CCCC=C1.F[P-](F)(F)(F)(F)F.[Ir]
InChI	InChI=1S/2C13H13P.C8H12.F6P.Ir/c2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-4-6-8-7-5-3-1;1-7(2,3,4,5)6;/h2*2-11H,1H3;1-2,7-8H,3-6H2;/q;-1;/b;2-1-,8-7-;
InChI Key	MUHONFFTSOCMDH-JXNOXZOESA-N
Melting Point	224 °C
Purity	97%
Appearance	Powder
Complexity	272
Covalently-Bonded Unit Count	5
Exact Mass	846.17198
Formal Charge	-1
Heavy Atom Count	44
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	0
Isomeric SMILES	CP(C1=CC=CC=C1)C2=CC=CC=C2.CP(C1=CC=CC=C1)C2=CC=CC=C2.C1/C=C\CC/C=C\C1.F[P-](F)(F)(F)(F)F.[Ir]
Monoisotopic Mass	846.17198
Rotatable Bond Count	4
Topological Polar Surface Area	0 Ų