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Home > Fluorides > 880262-16-8
880262-16-8 | 1,5-Cyclooctadiene{[dibenzyl((4R,5R)-5-methyl-2-phenyl-4,5-dihydro-4-oxazolyl)methyl]diphenylphosphinite κN:κP}iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
CAS No: 880262-16-8 Catalog No: AG003DPT MDL No:
Product Description
Catalog Number:
AG003DPT
Chemical Name:
1,5-Cyclooctadiene{[dibenzyl((4R,5R)-5-methyl-2-phenyl-4,5-dihydro-4-oxazolyl)methyl]diphenylphosphinite κN:κP}iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
CAS Number:
880262-16-8
Molecular Formula:
C77H58BF24IrNO2P
Molecular Weight:
1719.2534
IUPAC Name:
(1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
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
SMILES:
FC(C1=C[C-](=CC(=C1)C(F)(F)F)[B+3]([C-]1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)([C-]1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)[C-]1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(F)F.C[C@H]1OC(=[N]2[C@H]1C(Cc1ccccc1)(Cc1ccccc1)OP([Ir+]1342[CH]2=[CH]4CC[CH]1=[CH]3CC2)(c1ccccc1)c1ccccc1)c1ccccc1
Properties
Complexity:
1890
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
2
Exact Mass:
1719.354g/mol
Formal Charge:
-1
Heavy Atom Count:
107
Hydrogen Bond Acceptor Count:
28
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1719.278g/mol
Monoisotopic Mass:
1719.354g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
30.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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