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Substance Name: EINECS 272-804-1
RN: 68912-12-9
InChIKey: VXRRCELXDCJWRE-RZRFNXQKSA-I

Molecular Formula

  • C29-H16-Cu-F-N9-O12-S3.4Na

Molecular Weight

  • 953.198
 
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Names and Synonyms

Results Name

  • EINECS 272-804-1

Synonyms

  • Benzoic acid, 2-(5-((3-((4-fluoro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-hydroxy-5-sulfo)phenyl)-3-phenyl-1,5-formazandiyl)-4-sulfo-, copper (II) complex, tetrasodium salt
  • EINECS 272-804-1

Systematic Names

  • Cuprate(4-), (2-((((3-((4-fluoro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-(hydroxy-kappaO)-5-sulfophenyl)azo-kappaN2)phenylmethyl)azo-kappaN1)-4-sulfobenzoato(6-)-kappaO)-, tetrasodium
  • Cuprate(4-), (2-((((3-((4-fluoro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-hydroxy-5-sulfophenyl)azo)phenylmethyl)azo)-4-sulfobenzoato(6-))-, tetrasodium
  • Cuprate(4-), (2-(2-((2-(3-((4-fluoro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-(hydroxy-kappaO)-5-sulfophenyl)diazenyl-kappaN2)phenylmethyl)diazenyl-kappaN1)-4-sulfobenzoato(6-)-kappaO)-, sodium (1:4)
  • Tetrasodium (2-((alpha-((3-((4-fluoro-6-(3-sulphoanilino)-1,3,5-triazin-2-yl)amino)-2-hydroxy-5-sulphophenyl)azo)benzyl)azo)-4-sulphobenzoato(6-))cuprate(4-)

Registry Numbers

CAS Registry Number

  • 68912-12-9

System Generated Number

  • 0068912129

Molecular Formulas

Molecular Formula

  • C29-H16-Cu-F-N9-O12-S3.4Na

Molecular Formula Fragments

  • C29-H16-Cu-F-N9-O12-S3
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C29H21FN9O12S3.Cu.4Na/c30-27-33-28(31-16-7-4-8-17(11-16)52(43,44)45)35-29(34-27)32-22-13-19(54(49,50)51)14-23(24(22)40)37-39-25(15-5-2-1-3-6-15)38-36-21-12-18(53(46,47)48)9-10-20(21)26(41)42;;;;;/h1-14,40H,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,31,32,33,34,35);;;;;/q-1;+2;4*+1/p-5/b38-36+,39-37+;;;;;

InChIKey

VXRRCELXDCJWRE-RZRFNXQKSA-I

Smiles

[Cu+2].[Na+].S(c1cc(ccc1)Nc1nc(nc(n1)Nc1c(c(cc(c1)S([O-])(=O)=O)\N=N\[C@@-](\N=N\c1c(C([O-])=O)ccc(S([O-])(=O)=O)c1)c1ccccc1)[O-])F)([O-])(=O)=O.[Na+].[Na+].[Na+]