Synonyms
MFCD25372946;(R,S)-(COD)Ir[Ph-SpinPHOX] tetrakis[3,5-bis(trifluoromethyl)phenyl]borate;1,5-Cyclooctadiene{(4S)-(+)-2-[(5S)-6-(diphenylphosphino)spiro[4.4]nona-1.6-dien-1-yl]-4,5-dihydro-4-phenyloxazole}iridium(I) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate;1194050-21-9;1195511-59-1;
IUPAC Name
(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;
Molecular Weight
1613.154g/mol
Molecular Formula
C70H52BF24IrNOP-;
Canonical SMILES
[B-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F.C1CC=CCCC=C1.C1CC2(CCC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)C(=C1)C5=NC(CO5)C6=CC=CC=C6.[Ir];
InChI
InChI=1S/C32H12BF24.C30H28NOP.C8H12.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-4-12-23(13-5-1)27-22-32-29(31-27)26-18-10-20-30(26)21-11-19-28(30)33(24-14-6-2-7-15-24)25-16-8-3-9-17-25;1-2-4-6-8-7-5-3-1;/h1-12H;1-9,12-19,27H,10-11,20-22H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;27-,30+;;/m.1../s1;
InChI Key
RARHRBCECCSCSN-KEHLOCKHSA-N;
Complexity
1890
Covalently-Bonded Unit Count
4
Defined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
2
Exact Mass
1613.313g/mol
Formal Charge
-1
H-Bond Acceptor
27
Heavy Atom Count
99
Monoisotopic Mass
1613.313g/mol
Rotatable Bond Count
9
Topological Polar Surface Area
21.6A^2
