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BIS-[5,5'-(1,4-BUTANEDIYLDIAMINO)-BIS-(4-METHYL-1,3,4-THIADIAZOLO-5-YLIDENE-2-YL)-(ORTHO-PHENYLENEDIOXY)-(DIMETHYLENE)]-PHANE

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BIS-[5,5'-(1,4-BUTANEDIYLDIAMINO)-BIS-(4-METHYL-1,3,4-THIADIAZOLO-5-YLIDENE-2-YL)-(ORTHO-PHENYLENEDIOXY)-(DIMETHYLENE)]-PHANE
SpectraBase Compound ID 56NMxFyaBP2
InChI InChI=1S/C36H44N12O4S4/c1-45-33-37-17-9-10-18-38-34-46(2)43-31(54-34)23-51-27-15-7-8-16-28(27)52-24-32-44-48(4)36(56-32)40-20-12-11-19-39-35-47(3)42-30(55-35)22-50-26-14-6-5-13-25(26)49-21-29(41-45)53-33/h5-8,13-16H,9-12,17-24H2,1-4H3/b37-33-,38-34+,39-35-,40-36+
InChIKey TYWVIXIWPISOTO-JFDPJRSUSA-N
Mol Weight 837.1 g/mol
Molecular Formula C36H44N12O4S4
Exact Mass 836.249133 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4RnchR5ocxh
Name BIS-[5,5'-(1,4-BUTANEDIYLDIAMINO)-BIS-(4-METHYL-1,3,4-THIADIAZOLO-5-YLIDENE-2-YL)-(ORTHO-PHENYLENEDIOXY)-(DIMETHYLENE)]-PHANE
Compound Number 4H
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C36H44N12O4S4
InChI InChI=1S/C36H44N12O4S4/c1-45-33-37-17-9-10-18-38-34-46(2)43-31(54-34)23-51-27-15-7-8-16-28(27)52-24-32-44-48(4)36(56-32)40-20-12-11-19-39-35-47(3)42-30(55-35)22-50-26-14-6-5-13-25(26)49-21-29(41-45)53-33/h5-8,13-16H,9-12,17-24H2,1-4H3/b37-33-,38-34+,39-35-,40-36+
InChIKey TYWVIXIWPISOTO-JFDPJRSUSA-N
Literature Reference Author P.MOLINA,A.TARRAGA,C.GASPAR,A.ESPINOSA
Literature Reference Citation J.ORG.CHEM.,59,3665(1994)
Literature Reference DOI 10.1021/jo00092a027
Molecular Weight 837.063 g/mol
Solvent CDCl3
Source File Reference UWCP7197