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Substance Name: Benzenesulfonic acid, 3,3'-((3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl)bis(azo(4,5-dihydro-3-methyl-5-oxo-1H-pyrazole-4,1-diyl)))bis-, calcium salt (1:1)
RN: 111636-31-8
InChIKey: OIWDZKQFPIMOBP-DZPQVTRNSA-L

Molecular Formula

  • C32-H24-Cl2-N8-O8-S2.Ca

Molecular Weight

  • 821.6898
 
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Names and Synonyms

  • Benzenesulfonic acid, 3,3'-((3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl)bis(azo(4,5-dihydro-3-methyl-5-oxo-1H-pyrazole-4,1-diyl)))bis-, calcium salt (1:1)

Registry Numbers

CAS Registry Number

  • 111636-31-8

System Generated Number

  • 0111636318

Molecular Formulas

Molecular Formula

  • C32-H24-Cl2-N8-O8-S2.Ca

Molecular Formula Fragments

  • C32-H24-Cl2-N8-O8-S2
  • Ca
  • COMPONENT

Structure Descriptors

InChI

1S/C32H24Cl2N8O8S2.Ca/c1-17-29(31(43)41(39-17)21-5-3-7-23(15-21)51(45,46)47)37-35-27-11-9-19(13-25(27)33)20-10-12-28(26(34)14-20)36-38-30-18(2)40-42(32(30)44)22-6-4-8-24(16-22)52(48,49)50;/h3-16,29-30H,1-2H3,(H,45,46,47)(H,48,49,50);/q;+2/p-2/b37-35+,38-36+;

InChIKey

OIWDZKQFPIMOBP-DZPQVTRNSA-L

Smiles

N1(C(=O)C(C(=N1)C)/N=N/c1c(cc(c2cc(c(/N=N/C3C(=O)N(N=C3C)c3cc(S(=O)(=O)[O-])ccc3)cc2)Cl)cc1)Cl)c1cc(S(=O)(=O)[O-])ccc1.[Ca+2]