Synonyms
1418483-59-6;Chlorodihydrido{(S)-(-)-7-Bis(3,5-di-t-butylphenyl)phosphino-7'-[(3-methylpyridine-2-ylmethyl)amino]-2,2',3,3'-tetrahydro-1,1'-spirobiindane}iridium(III);
IUPAC Name
[(3S)-4'-bis(3,5-ditert-butylphenyl)phosphaniumyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-[(3-methylpyridin-2-yl)methyl]azanide;chloro(dihydrido)iridium;
Molecular Weight
978.763g/mol
Molecular Formula
C52H67ClIrN2P;
Canonical SMILES
CC1=C(N=CC=C1)C[N-]C2=CC=CC3=C2C4(CC3)CCC5=C4C(=CC=C5)[PH+](C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C.Cl[IrH2];
InChI
InChI=1S/C52H64N2P.ClH.Ir.2H/c1-34-17-16-26-53-44(34)33-54-43-20-14-18-35-22-24-52(46(35)43)25-23-36-19-15-21-45(47(36)52)55(41-29-37(48(2,3)4)27-38(30-41)49(5,6)7)42-31-39(50(8,9)10)28-40(32-42)51(11,12)13;;;;/h14-21,26-32H,22-25,33H2,1-13H3;1H;;;/q-1;;+1;;/t52-;;;;/m0..../s1;
InChI Key
WOPBJABIVGWVDU-IUKTUPIYSA-N;
Complexity
1180
Covalently-Bonded Unit Count
2
Defined Atom Stereocenter Count
1
Exact Mass
978.436g/mol
H-Bond Acceptor
2
Heavy Atom Count
57
Monoisotopic Mass
978.436g/mol
Rotatable Bond Count
6
Topological Polar Surface Area
13.9A^2
