1H-Pyrazole-3-carboxylic acid, 4,4′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[1-(2-chlorophenyl)-4,5-dihydro-5-oxo-, sodium salt

85959-10-0

CAS Name

1H-Pyrazole-3-carboxylic acid, 4,4′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino(6-chloro-1,3,5-triazine-4,2-diyl)imino(6-sulfo-3,1-phenylene)azo]]bis[1-(2-chlorophenyl)-4,5-dihydro-5-oxo-, sodium salt

Molecular Formula

C₅₂H₃₄Cl₄N₁₈O₁₈S₄.xNa

Other Names and Identifiers

InChI

InChI=1S/C52H34Cl4N18O18S4.Na/c53-29-5-1-3-7-33(29)73-43(75)39(41(71-73)45(77)78)69-67-31-19-25(15-17-35(31)93(81,82)83)57-49-61-47(55)63-51(65-49)59-27-13-11-23(37(21-27)95(87,88)89)9-10-24-12-14-28(22-38(24)96(90,91)92)60-52-64-48(56)62-50(66-52)58-26-16-18-36(94(84,85)86)32(20-26)68-70-40-42(46(79)80)72-74(44(40)76)34-8-4-2-6-30(34)54;/h1-22,39-40H,(H,77,78)(H,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H2,57,59,61,63,65)(H2,58,60,62,64,66);

InChIKey

InChIKey=ZTPWEOMSNPIKGT-UHFFFAOYSA-N

SMILES

O=C1N(N=C(C(O)=O)C1N=NC2=C(S(=O)(=O)O)C=CC(NC=3N=C(NC4=CC(S(=O)(=O)O)=C(C=CC5=C(S(=O)(=O)O)C=C(NC=6N=C(NC7=CC(N=NC8C(C(O)=O)=NN(C8=O)C9=C(Cl)C=CC=C9)=C(S(=O)(=O)O)C=C7)N=C(Cl)N6)C=C5)C=C4)N=C(Cl)N3)=C2)C%10=C(Cl)C=CC=C%10.[Na]

Canonical SMILES

[Na].O=C(O)C1=NN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC3=NC(Cl)=NC(=N3)NC4=CC=C(C=CC5=CC=C(C=C5S(=O)(=O)O)NC=6N=C(Cl)N=C(N6)NC7=CC=C(C(N=NC8C(=O)N(N=C8C(=O)O)C=9C=CC=CC9Cl)=C7)S(=O)(=O)O)C(=C4)S(=O)(=O)O)C=%10C=CC=CC%10Cl

Other Names for this Substance