3T3

[(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium

Created:2014-12-21
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count67
Aromatic Bond Count20
2D diagram of 3T3

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Chemical Component Summary

Name[(amino-kappaN)methanethiolato](3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium
Synonyms(3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(1,4,7-trithiacyclodecan)ruthenium(II)-isothiocyanate; EM5
Systematic Name (OpenEye OEToolkits)n/a
FormulaC24 H22 F N4 O3 Ru S4
Molecular Weight662.785
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1c3c(C(=O)N1)c2cc(F)cn9c2c5c3c4cc(O)ccc4n5[Ru]798(NCS)S6CCS8CCS7CC6
SMILESCACTVS3.385N(|[Ru]|1|23(|S4CCS|1CCS|2CC4)|n5cc(F)cc6c5c7n3c8ccc(O)cc8c7c9C(=O)NC(=O)c69)CS
SMILESOpenEye OEToolkits1.7.6c1cc2c(cc1O)c3c4n2[Ru]56([N]7=C4C(=CC(=C7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9)[N]CS
Canonical SMILESCACTVS3.385 N(|[Ru]|1|23(|S4CCS|1CCS|2CC4)|n5cc(F)cc6c5c7n3c8ccc(O)cc8c7c9C(=O)NC(=O)c69)CS
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc2c(cc1O)c3c4n2[Ru]56([N]7=C4C(=CC(=C7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9)[N]CS
InChIInChI1.03 InChI=1S/C17H8FN3O3.C6H12S3.CH4NS.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-2-8-5-6-9-4-3-7-1;2-1-3;/h1-5H,(H3,19,20,21,22,23,24);1-6H2;2-3H,1H2;/q;;-1;+2/p-1
InChIKeyInChI1.03 KMFJAEIVUNKAGT-UHFFFAOYSA-M