Synonyms
MFCD20922908;Krische Ir Catalyst: (S)-SEGPHOS, 4-cyano-3-nitrobenzoate ligated, AldrichCPR;[(R)-(+)-5,5'-Bis(diphenylphosphino)-4,4'-bi-1,3-benzodioxole][4-cyano-3-nitrobenzenecarboxylato][1,2,3- -2-propenyl]Ir(III);[(R)-5,5'-Bis(diphenylphosphino)-4,4'-bi-1,3-benzodioxole][4-cyano-3-nitrobenzenecarboxylato][1,2,3--2-propenyl]Ir(III);1208092-27-6;
IUPAC Name
4-cyano-3-nitrobenzene-6-ide-1-carboxylic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;iridium;propane;
Molecular Weight
1034.998g/mol
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;
Complexity
1230
Covalently-Bonded Unit Count
4
Exact Mass
1035.158g/mol
Formal Charge
-1
H-Bond Acceptor
10
H-Bond Donor
1
Heavy Atom Count
62
Monoisotopic Mass
1035.158g/mol
Rotatable Bond Count
7
Topological Polar Surface Area
144A^2
