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Substance Name: (Ir(COD)(CF3PPP))(OTf)
RN: 207747-18-0
InChIKey: OWWMOXWDTXRDOK-ONEVTFJLSA-M

Molecular Formula

  • C47-H33-F18-P3.C8-H12.C-F3-O3-S.Ir

Molecular Weight

  • 1482.1345
 
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Names and Synonyms

Results Name

  • (Ir(COD)(CF3PPP))(OTf)

Synonym

  • (Ir(COD)(CF3PPP))(OTf)

Systematic Name

  • Iridium(1+), ((2-((bis(3-(trifluoromethyl)phenyl)phosphino-kappaP)methyl)-2-methyl-1,3-propanediyl)bis(bis(3-(trifluoromethyl)phenyl)phosphine-kappaP))((1,2,5,6-eta)-1,5-cyclooctadiene)-, stereoisomer, salt with trifluoromethanesulfonic acid (1:1)

Registry Numbers

CAS Registry Number

  • 207747-18-0

System Generated Number

  • 0207747180

Molecular Formulas

Molecular Formula

  • C47-H33-F18-P3.C8-H12.C-F3-O3-S.Ir

Molecular Formula Fragments

  • C-F3-O3-S
  • C47-H33-F18-P3
  • C8-H12
  • COMPONENT
  • Ir

Structure Descriptors

InChI

1S/C47H33F18P3.C8H12.CHF3O3S.Ir/c1-41(26-66(35-14-2-8-29(20-35)42(48,49)50)36-15-3-9-30(21-36)43(51,52)53,27-67(37-16-4-10-31(22-37)44(54,55)56)38-17-5-11-32(23-38)45(57,58)59)28-68(39-18-6-12-33(24-39)46(60,61)62)40-19-7-13-34(25-40)47(63,64)65;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h2-25H,26-28H2,1H3;1-2,7-8H,3-6H2;(H,5,6,7);/q;;;+1/p-1/b;2-1-,8-7-;;

InChIKey

OWWMOXWDTXRDOK-ONEVTFJLSA-M

Smiles

CC(CP(c1cc(ccc1)C(F)(F)F)c2cc(ccc2)C(F)(F)F)(CP(c3cc(ccc3)C(F)(F)F)c4cc(ccc4)C(F)(F)F)CP(c5cc(ccc5)C(F)(F)F)c6cc(ccc6)C(F)(F)F.C1/C=C\CC/C=C\C1.C(S(=O)(=O)[O-])(F)(F)F.[Ir+]