Bis-[1-amino-4-(4-toluidino)-anthraquinone-2-yl] sulphide

SpectraBase Compound ID	GePO2t9At8I
InChI	InChI=1S/C42H30N4O4S/c1-21-11-15-23(16-12-21)45-29-19-31(37(43)35-33(29)39(47)25-7-3-5-9-27(25)41(35)49)51-32-20-30(46-24-17-13-22(2)14-18-24)34-36(38(32)44)42(50)28-10-6-4-8-26(28)40(34)48/h3-20,45-46H,43-44H2,1-2H3
InChIKey	GYVAOLGHBCBROS-UHFFFAOYSA-N Google Search
Mol Weight	686.8 g/mol
Molecular Formula	C42H30N4O4S
Exact Mass	686.198777 g/mol

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SpectraBase Spectrum ID	C12Li1Owmeh
Name	bis-[1-Amino-4-(4-toluidino)-anthraquinone-2-yl] sulphide
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	686.198776632 u
Formula	C42H30N4O4S
InChI	InChI=1S/C42H30N4O4S/c1-21-11-15-23(16-12-21)45-29-19-31(37(43)35-33(29)39(47)25-7-3-5-9-27(25)41(35)49)51-32-20-30(46-24-17-13-22(2)14-18-24)34-36(38(32)44)42(50)28-10-6-4-8-26(28)40(34)48/h3-20,45-46H,43-44H2,1-2H3
InChIKey	GYVAOLGHBCBROS-UHFFFAOYSA-N
SMILES	C=12C(C(=O)C3=C(C2=O)C=CC=C3)=C(N)C(=CC1NC1=CC=C(C=C1)C)SC=1C(=C2C(C=3C=CC=CC3C(C2=C(C1)NC=1C=CC(=CC1)C)=O)=O)N
Spectrum/Structure Validation Score (Vapor Phase IR)	0.880626