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1,4,5,8-Tetrahydro-2,7(6)-bis(2'-cyanoethylthio)-3,6(7)-[9,10-bis(2-(2-(2-thioethoxy)ethoxy)ethoxy)anthrylene]-1,4,5,8-tetrathiafulvalene

View entire compound with spectra: 1 NMR, and 1 MS (GC)

1,4,5,8-Tetrahydro-2,7(6)-bis(2'-cyanoethylthio)-3,6(7)-[9,10-bis(2-(2-(2-thioethoxy)ethoxy)ethoxy)anthrylene]-1,4,5,8-tetrathiafulvalene
SpectraBase Compound ID Kmxl4J7Udbp
InChI InChI=1S/C38H40N2O6S8/c39-11-5-23-47-33-35-49-25-21-43-15-13-41-17-19-45-31-27-7-1-2-8-28(27)32(30-10-4-3-9-29(30)31)46-20-18-42-14-16-44-22-26-50-36-34(48-24-6-12-40)52-38(54-36)37(51-33)53-35/h1-4,7-10H,5-6,13-26H2/b38-37-
InChIKey GVXUNEVDJLZULE-DTTHWBISSA-N
Mol Weight 877.2 g/mol
Molecular Formula C38H40N2O6S8
Exact Mass 876.065206 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3v8EibUhQc4
Name 1,4,5,8-Tetrahydro-2,7(6)-bis(2'-cyanoethylthio)-3,6(7)-[9,10-bis(2-(2-(2-thioethoxy)ethoxy)ethoxy)anthrylene]-1,4,5,8-tetrathiafulvalene
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 876.065206402 u
Formula C38H40N2O6S8
InChI InChI=1S/C38H40N2O6S8/c39-11-5-23-47-33-35-49-25-21-43-15-13-41-17-19-45-31-27-7-1-2-8-28(27)32(30-10-4-3-9-29(30)31)46-20-18-42-14-16-44-22-26-50-36-34(48-24-6-12-40)52-38(54-36)37(51-33)53-35/h1-4,7-10H,5-6,13-26H2/b38-37-
InChIKey GVXUNEVDJLZULE-DTTHWBISSA-N
Molecular Weight 877.226 g/mol
SMILES C12=C3SC(SCCOCCOCCOC=4C=5C(C(OCCOCCOCCSC(S2)=C(S1)SCCC#N)=C1C4C=CC=C1)=CC=CC5)=C(S3)SCCC#N