Catalog Number |
ACM880262168-1 |
CAS |
880262-16-8 |
Structure |
|
Synonyms |
1,5-Cyclooctadiene{[dibenzyl((4R,5R)-5-methyl-2-phenyl-4,5-dihydro-4-oxazolyl)methyl]diphenylphosphinite kappaN:kappaP}iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate |
Molecular Weight |
1719.3 |
Molecular Formula |
C77H58BF24IrNO2P |
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.CC1C(N=C(O1)C2=CC=CC=C2)C(CC3=CC=CC=C3)(CC4=CC=CC=C4)OP(C5=CC=CC=C5)C6=CC=CC=C6.C1CC=CCCC=C1.[Ir] |
InChI |
InChI=1S/C37H34NO2P.C32H12BF24.C8H12.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;34-25(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;1-2-4-6-8-7-5-3-1;/h2-26,29,35H,27-28H2,1H3;1-12H;1-2,7-8H,3-6H2;/q;-1;/b;2-1-,8-7-;/t29-,35-;/m1/s1 |
InChI Key |
OYQSQQMXRUOJGB-XCHXSORBSA-N |
Melting Point |
112-113 °C |
Purity |
97% |
Appearance |
Powder |
Exact Mass |
1719.35442 |
Hydrogen Bond Acceptor Count |
28 |
Hydrogen Bond Donor Count |
0 |
Isomeric 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.C[C@H]1OC(=N[C@H]1C(OP(C2=CC=CC=C2)C3=CC=CC=C3)(CC4=CC=CC=C4)CC5=CC=CC=C5)C6=CC=CC=C6.C1/C=C\CC/C=C\C1.[Ir] |
Monoisotopic Mass |
1719.35442 |
Rotatable Bond Count |
14 |
Topological Polar Surface Area |
30.8 Ų |
Type |
Ubaphox |