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9-(1-Hexylheptyl)-2-thioxo-1,2,4,5-tetrazino[1,6-b]anthra[2,1,9-def;6,5,10-d' e' f ']diisoquinoline-9,11,16(1H,3H)-trione

View entire compound with spectra: 1 MS (GC)

9-(1-Hexylheptyl)-2-thioxo-1,2,4,5-tetrazino[1,6-b]anthra[2,1,9-def;6,5,10-d' e' f ']diisoquinoline-9,11,16(1H,3H)-trione
SpectraBase Compound ID 471T09EQgSS
InChI InChI=1S/C38H37N5O3S/c1-3-5-7-9-11-21(12-10-8-6-4-2)42-35(44)27-18-14-24-22-13-17-26-32-29(37(46)43-34(26)39-40-38(47)41-43)20-16-23(30(22)32)25-15-19-28(36(42)45)33(27)31(24)25/h13-21H,3-12H2,1-2H3,(H2,40,41,47)
InChIKey MCPVURYXUKTRJC-UHFFFAOYSA-N
Mol Weight 643.8 g/mol
Molecular Formula C38H37N5O3S
Exact Mass 643.261711 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 796aSKAz2nV
Name 9-(1-Hexylheptyl)-2-thioxo-1,2,4,5-tetrazino[1,6-b]anthra[2,1,9-def;6,5,10-d' e' f ']diisoquinoline-9,11,16(1H,3H)-trione
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C38H37N5O3S
InChI InChI=1S/C38H37N5O3S/c1-3-5-7-9-11-21(12-10-8-6-4-2)42-35(44)27-18-14-24-22-13-17-26-32-29(37(46)43-34(26)39-40-38(47)41-43)20-16-23(30(22)32)25-15-19-28(36(42)45)33(27)31(24)25/h13-21H,3-12H2,1-2H3,(H2,40,41,47)
InChIKey MCPVURYXUKTRJC-UHFFFAOYSA-N
Molecular Weight 643.806 g/mol
SMILES N1N=C2N(C(c3c4c5c(ccc24)c2ccc4C(N(C(c6ccc(c5cc3)c2c46)=O)C(CCCCCC)CCCCCC)=O)=O)NC1=S
SPLASH splash10-0006-1009010000-e1bf8b431eb306fab1d5
Source of Spectrum U1-2010-3143-4b
Wiley ID 1663778