TC-NBT(36889-43-7) IR1
Product NameTC-NBT
CAS36889-43-7
Molecular FormulaC42H32ClN12O6S2+
Molecular Weight900.37
InChIInChI=1S/C42H30N12O6S2.2ClH/c1-59-37-23-29(11-21-35(37)51-47-41(27-7-3-25(4-8-27)39(43)61)45-49(51)31-13-17-33(18-14-31)53(55)56)30-12-22-36(38(24-30)60-2)52-48-42(28-9-5-26(6-10-28)40(44)62)46-50(52)32-15-19-34(20-16-32)54(57)58;;/h3-24H,1-2H3,(H2-2,43,44,61,62);2*1H
InChIKey VTWBTCNQXRKYSS-UHFFFAOYSA-N
Smiles[N+]1(=NC(C2=CC=C(C(=S)N)C=C2)=NN1C1=CC=C([N+]([O-])=O)C=C1)C1C=CC(C2C=CC([N+]3=NC(C4C=CC(C(=S)N)=CC=4)=NN3C3C=CC([N+]([O-])=O)=CC=3)=C(OC)C=2)=CC=1OC.[Cl-].[Cl-]
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Spectral Code: IR : KBr disc