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2,5,8-Tris(dioctylamino)benzo[1,2-d:3,4-d':5,6-d'']tristhiazole

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

2,5,8-Tris(dioctylamino)benzo[1,2-d:3,4-d':5,6-d'']tristhiazole
SpectraBase Compound ID KzP17ndSjaC
InChI InChI=1S/C57H102N6S3/c1-7-13-19-25-31-37-43-61(44-38-32-26-20-14-8-2)55-58-49-52(64-55)50-54(66-56(59-50)62(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)51-53(49)65-57(60-51)63(47-41-35-29-23-17-11-5)48-42-36-30-24-18-12-6/h7-48H2,1-6H3
InChIKey FXUDNCXTKQAWPO-UHFFFAOYSA-N
Mol Weight 967.7 g/mol
Molecular Formula C57H102N6S3
Exact Mass 966.732811 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2NhvIDLMiV3
Name 2,5,8-Tris(dioctylamino)benzo[1,2-D:3,4-D':5,6-D'']tristhiazole
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 966.732810830 u
Formula C57H102N6S3
InChI InChI=1S/C57H102N6S3/c1-7-13-19-25-31-37-43-61(44-38-32-26-20-14-8-2)55-58-49-52(64-55)50-54(66-56(59-50)62(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)51-53(49)65-57(60-51)63(47-41-35-29-23-17-11-5)48-42-36-30-24-18-12-6/h7-48H2,1-6H3
InChIKey FXUDNCXTKQAWPO-UHFFFAOYSA-N
Molecular Weight 967.665 g/mol
SMILES C12=C3C(N=C(S3)N(CCCCCCCC)CCCCCCCC)=C3C(=C1SC(=N2)N(CCCCCCCC)CCCCCCCC)N=C(N(CCCCCCCC)CCCCCCCC)S3