About 2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 165105587) has the molecular formula C231H136F4N36O32S16
and a molecular weight of 4516.91 g/mol. Its IUPAC name is 2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.
Frequently Asked Questions
What is the IUPAC name of 2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 165105587) is 2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is CC1(C)Oc2nc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc2-c2sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)nc21.CC1(C)Oc2nc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc2-c2sc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)nc21.CC1(C)Oc2nc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc(C=C3C(=O)c4ccccc4C3=O)nc21.CC1(C)Oc2nc(N=C3C(=O)C4CCCCC4C3=O)sc2-c2sc(N=C3C(=O)C4CCCCC4C3=O)nc21.[C-]#[N+]/C(C#N)=C/c1nc2c(s1)-c1sc(C=C(C#N)C#N)nc1OC21CCCCC1.[C-]#[N+]C(C#N)=Nc1nc2c(s1)-c1sc(N=C(C#N)C#N)nc1OC21CCCCC1.[C-]#[N+]C1=C(C)/C(=C/c2nc3c(s2)-c2sc(/C=C4\C(=O)N(C)C(=O)C(C#N)=C4C)nc2OC32CCCCC2)C(=O)N(C)C1=O.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1nc3c(s1)-c1sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)nc1OC3(C)C)C2=O.
What is the InChIKey of 2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is PZKOCTNMNJTOBT-IZJUXPOJSA-N. The full InChI is InChI=1S/C45H24N2O5S2.C33H12N6O5S2.C30H24N6O5S2.C29H12F4N2O5S2.C29H16N2O5S2.C27H26N4O5S2.C20H12N6OS2.C18H10N8OS2/c1-45(2)43-41(53-35(46-43)19-33-37(48)29-15-25-11-21-7-3-4-8-22(21)12-26(25)16-30(29)38(33)49)42-44(52-45)47-36(54-42)20-34-39(50)31-17-27-13-23-9-5-6-10-24(23)14-28(27)18-32(31)40(34)51;1-33(2)31-29(45-23(38-31)9-19-27(42)17-7-21(36-3)22(37-4)8-18(17)28(19)43)30-32(44-33)39-24(46-30)10-20-25(40)15-5-13(11-34)14(12-35)6-16(15)26(20)41;1-14-16(26(37)35(4)28(39)18(14)13-31)11-20-34-25-23(43-20)22-24(30(41-25)9-7-6-8-10-30)33-19(42-22)12-17-15(2)21(32-3)29(40)36(5)27(17)38;1-29(2)27-25(41-17(34-27)7-13-11-3-9(30)5-15(32)19(11)23(38)21(13)36)26-28(40-29)35-18(42-26)8-14-12-4-10(31)6-16(33)20(12)24(39)22(14)37;1-29(2)27-25(37-19(30-27)11-17-21(32)13-7-3-4-8-14(13)22(17)33)26-28(36-29)31-20(38-26)12-18-23(34)15-9-5-6-10-16(15)24(18)35;1-27(2)23-21(37-25(30-23)28-15-17(32)11-7-3-4-8-12(11)18(15)33)22-24(36-27)31-26(38-22)29-16-19(34)13-9-5-6-10-14(13)20(16)35;1-24-13(11-23)8-15-25-18-16(28-15)17-19(27-20(18)5-3-2-4-6-20)26-14(29-17)7-12(9-21)10-22;1-22-11(9-21)24-17-25-14-12(28-17)13-15(27-18(14)5-3-2-4-6-18)26-16(29-13)23-10(7-19)8-20/h3-20H,1-2H3;5-10H,1-2H3;11-12H,6-10H2,1-2,4-5H3;3-8H,1-2H3;3-12H,1-2H3;11-14H,3-10H2,1-2H3;7-8H,2-6H2;2-6H2/b;;16-11-,17-12-;13-7-,14-8-;;;13-8+;.
What are the key properties of 2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 4516.91 g/mol, XLogP of 47.99, 16 rotatable bonds, 0 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-[(E)-2-cyano-2-isocyanoethenyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]propanedinitrile;N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(5Z)-5-[[11-[(Z)-(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-4-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 165105587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).