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Diethyl 5,5'-((2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarbonyl)bis(hydrazin-2-yl-1-ylidene))-bis(4-(p-tolyl)-4,5-dihydro-1,3,4-thiadiazole-2-carboxylate)
SpectraBase Compound ID aq78vYbOeP
InChI InChI=1S/C39H39N9O6S2/c1-7-53-36(51)34-45-47(27-18-14-22(3)15-19-27)38(55-34)43-41-32(49)29-24(5)40-25(6)30(31(29)26-12-10-9-11-13-26)33(50)42-44-39-48(28-20-16-23(4)17-21-28)46-35(56-39)37(52)54-8-2/h9-21,31,40H,7-8H2,1-6H3,(H,41,49)(H,42,50)
InChIKey LKTHBMJUOPHBKK-UHFFFAOYSA-N
Mol Weight 793.9 g/mol
Molecular Formula C39H39N9O6S2
Exact Mass 793.246472 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3GfbuLWlTuA
Name Diethyl 5,5'-((2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarbonyl)bis(hydrazin-2-yl-1-ylidene))-bis(4-(p-tolyl)-4,5-dihydro-1,3,4-thiadiazole-2-carboxylate)
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Formula C39H39N9O6S2
InChI InChI=1S/C39H39N9O6S2/c1-7-53-36(51)34-45-47(27-18-14-22(3)15-19-27)38(55-34)43-41-32(49)29-24(5)40-25(6)30(31(29)26-12-10-9-11-13-26)33(50)42-44-39-48(28-20-16-23(4)17-21-28)46-35(56-39)37(52)54-8-2/h9-21,31,40H,7-8H2,1-6H3,(H,41,49)(H,42,50)
InChIKey LKTHBMJUOPHBKK-UHFFFAOYSA-N
Instrument Name Shimadzu GCMS-QP1000 EX
Ionization Type EI
Literature Reference DOI 10.1002/jhet.3300
Molecular Weight 793.918 g/mol
SMILES N1C(=C(C(C(C(=O)NN=C2N(N=C(S2)C(=O)OCC)c2ccc(cc2)C)=C1C)c1ccccc1)C(NN=C1SC(=NN1c1ccc(cc1)C)C(OCC)=O)=O)C
SPLASH splash10-0006-9000001000-42b0367e6b842d4f8f36
Source of Spectrum Y-55-2364-6i
Wiley ID 1878877