Benzoic acid, 2-[[1-[4-[2-[4-[[4-[[4-[2-[4-[4-[(2-carboxyphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-5-sulfo-, copper complex

84196-28-1

CAS Name

Cuprate(5-), [μ-[2-[2-[1-[4-[2-[4-[[4-[[4-[2-[4-[4-[2-[2-(carboxy-κO)phenyl]diazenyl-κN¹]-4,5-dihydro-3-methyl-5-(oxo-κO)-1H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-(oxo-κO)-1H-pyrazol-4-yl]diazenyl-κN¹]-5-sulfobenzoato(9-)-κO]]di-, sodium (1:5)

Molecular Formula

C₅₉H₃₇Cu₂N₁₄O₂₁S₅.5Na

Other Names and Identifiers

InChI

InChI=1S/C59H44N14O21S5.2Cu.5Na/c1-31-51(68-66-45-11-7-6-10-43(45)55(76)77)53(74)72(70-31)40-22-18-35(49(28-40)98(89,90)91)14-12-33-16-20-38(26-47(33)96(83,84)85)61-58-63-57(60-37-8-4-3-5-9-37)64-59(65-58)62-39-21-17-34(48(27-39)97(86,87)88)13-15-36-19-23-41(29-50(36)99(92,93)94)73-54(75)52(32(2)71-73)69-67-46-25-24-42(95(80,81)82)30-44(46)56(78)79;;;;;;;/h3-30H,1-2H3,(H,76,77)(H,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H3,60,61,62,63,64,65);;;;;;;/q-2;2*+2;5*+1/p-7

InChIKey

InChIKey=LVEPHNNMAAJQEL-UHFFFAOYSA-G

SMILES

CC=1[C-]2C(N(N1)C3=CC(S(=O)(=O)[O-])=C(C=CC4=C(S(=O)(=O)[O-])C=C(NC=5N=C(NC6=CC(S(=O)(=O)[O-])=C(C=CC7=C(S(=O)(=O)[O-])C=C(C=C7)N8C=9[C-](C(C)=N8)N=[N]%10[Cu+2](O9)[O-]C(=O)C=%11C%10=CC=C(S(=O)(=O)[O-])C%11)C=C6)N=C(NC%12=CC=CC=C%12)N5)C=C4)C=C3)=O[Cu+2]%13[N]2=NC=%14C(C(=O)[O-]%13)=CC=CC%14.[Na+]

Canonical SMILES

[Na+].O=C1[O-][Cu+2]2O=C3[C-](C(=NN3C4=CC=C(C=CC5=CC=C(C=C5S(=O)(=O)[O-])NC=6N=C(N=C(N6)NC7=CC=C(C=CC8=CC=C(C=C8S(=O)(=O)[O-])N9N=C([C-]%10N=[N]%11C=%12C=CC(=CC%12C(=O)[O-][Cu+2]%11O=C%109)S(=O)(=O)[O-])C)C(=C7)S(=O)(=O)[O-])NC=%13C=CC=CC%13)C(=C4)S(=O)(=O)[O-])C)[N]2=NC=%14C=CC=CC1%14

Other Names for this Substance

Deleted or Replaced CAS Registry Numbers

160901-54-2