[(R)-(+)-5,5'-Bis(diphenylphosphino)-4,4'-bi-1,3-benzodioxole][4-cyano-3-nitrobenzenecarboxylato][1,2,3-n-2-propenyl]iridium(III)

Catalog Number	ACM1208092276-1
CAS	1208092-27-6
Synonyms	[(R)-(+)-5,5'-Bis(diphenylphosphino)-4,4'-bi-1,3-benzodioxole][4-cyano-3-nitrobenzenecarboxylato][1,2,3-n-2-propenyl]iridium(III)
Molecular Weight	1035
Molecular Formula	C49H36IrN2O8P2
Canonical SMILES	[CH2][CH][CH2].C1OC2=C(O1)C(=C(C=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)C5=C(C=CC6=C5OCO6)P(C7=CC=CC=C7)C8=CC=CC=C8.C1=[C-]C(=CC(=C1C#N)[N+](=O)[O-])C(=O)O.[Ir]
InChI	InChI=1S/C38H28O4P2.C8H3N2O4.C3H5.Ir/c1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30;9-4-6-2-1-5(8(11)12)3-7(6)10(13)14;1-3-2;/h1-24H,25-26H2;2-3H,(H,11,12);3H,1-2H2;/q;-1;
InChI Key	WNUGBSVEKALVKR-UHFFFAOYSA-N
Purity	97%
Appearance	Yellow powder
Complexity	1230
Covalently-Bonded Unit Count	4
Defined Atom Stereocenter Count	0
Exact Mass	1035.15761
Heavy Atom Count	62
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	1
Monoisotopic Mass	1035.15761
Rotatable Bond Count	7
Topological Polar Surface Area	144 Ų