Molecular Structure of C.I. Direct Brown 112 (CAS NO.37279-47-3):
Empirical Formula: C35H24CuN6O13S2
Molecular Weight: 864.27346
SMILES: c1ccc(c(c1)C(=O)O)N=Nc2c(cc3cc(ccc3c2O)NC(=O)Nc4ccc5c(c4)cc(c(c5O)N=Nc6ccccc6C(=O)O)S(=O)(=O)O)S(=O)(=O)O.[Cu+2]
InChI: InChI=1/C35H24N6O13S2.Cu/c42-31-21-11-9-19(13-17(21)15-27(55(49,50)51)29(31)40-38-25-7-3-1-5-23(25)33(44)45)36-35(48)37-20-10-12-22-18(14-20)16-28(56(52,53)54)30(32(22)43)41-39-26-8-4-2-6-24(26)34(46)47;/h1-16,42-43H,(H,44,45)(H,46,47)(H2,36,37,48)(H,49,50,51)(H,52,53,54);/q;+2
C.I. Direct Brown 112 , with CAS number of 37279-47-3, can be called Benzoic acid,2,2'-[carbonylbis[imino(1-hydroxy-3-sulfo-6,2-naphthalenediyl)azo]]bis-, coppercomplex (9CI) ; Copper,2,2'-[carbonylbis[imino(1-hydroxy-3-sulfo-6,2-naphthalenediyl)azo]]bis[benzoicacid] complex (9CI) .
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