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4-{tricyclo[8.2.2.2(4,7)]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}-2-[(2E)-4-{tricyclo[8.2.2.2(4,7)]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole
SpectraBase Compound ID CZ9cmUeuvGJ
InChI InChI=1S/C38H32S4/c1-5-27-6-2-25(1)9-11-29-15-19-31(17-13-27)33(21-29)35-23-39-37(41-35)38-40-24-36(42-38)34-22-30-12-10-26-3-7-28(8-4-26)14-18-32(34)20-16-30/h1-8,15-16,19-24H,9-14,17-18H2/b38-37+
InChIKey DCXZLLOXNHVXRP-HEFFKOSUSA-N
Mol Weight 616.9 g/mol
Molecular Formula C38H32S4
Exact Mass 616.138686 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3SEyW0vWg3N
Name 4-{tricyclo[8.2.2.2(4,7)]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}-2-[(2E)-4-{tricyclo[8.2.2.2(4,7)]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl}-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole
Appearance Yellow solids
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Formula C38H32S4
InChI InChI=1S/C38H32S4/c1-5-27-6-2-25(1)9-11-29-15-19-31(17-13-27)33(21-29)35-23-39-37(41-35)38-40-24-36(42-38)34-22-30-12-10-26-3-7-28(8-4-26)14-18-32(34)20-16-30/h1-8,15-16,19-24H,9-14,17-18H2/b38-37+
InChIKey DCXZLLOXNHVXRP-HEFFKOSUSA-N
Instrument Name Finnigan MAT 90X
Ionization Type EI
Literature Reference DOI 10.3762/bjoc.11.207
Molecular Weight 616.914 g/mol
SMILES C=1S\C(SC1c1c2ccc(CCc3ccc(cc3)CC2)c1)=C\1SC(=CS1)c1cc2CCc3ccc(cc3)CCc1cc2
SPLASH splash10-0hk9-0900003000-20f8edd271e0f718b4a8
Source of Spectrum BJO-11-SM7-7
Thin-Layer Chromatography Rf = 0.60
Wiley ID 1851612