About (E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
(E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 164960803) has the molecular formula C291H184F10N14O28S26
and a molecular weight of 5348.47 g/mol. Its IUPAC name is (E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).
Frequently Asked Questions
What is the IUPAC name of (E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The IUPAC name of (E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (CID 164960803) is (E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).
What is the SMILES notation for (E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The canonical SMILES for (E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2-c2sc3cc(/C=C4\C(=O)C(=O)c5ccccc54)sc3c21.CC1(C)c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2-c2sc3cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc3c21.CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc3cc(C=C4C(=O)c5ccccc5C4=O)sc3c21.CC1(C)c2cc(N=C3C(=O)C4CCCCC4C3=O)sc2-c2sc3cc(N=C4C(=O)C5CCCCC5C4=O)sc3c21.O=C1C(=Cc2cc3c(s2)-c2sc4cc(C=C5C(=O)c6ccccc6C5=O)sc4c2C32CCCCC2)C(=O)c2ccccc21.[C-]#[N+]/C(C#N)=C\c1cc(OCCC)c(-c2cc3sc4c(c3s2)C2(CCCCC2)c2cc(-c3sc(/C=C(\C#N)[N+]#[C-])cc3OCCC)sc2-4)s1.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3sc4c(c3s2)C2(CCCCC2)c2cc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])sc2-4)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)-c1sc4cc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)sc4c1C3(C)C)C2=O.
What is the InChIKey of (E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The InChIKey is BGWMKOYNHQCEJN-LRALRKAMSA-N. The full InChI is InChI=1S/C42H22N4O2S3.C38H30N4O2S5.C37H14N4O4S3.C36H22O4S3.C33H14F4O4S3.2C33H18O4S3.C31H28N2O4S3.2C2H3F3.2C2H6/c1-45-31(20-43)34-24-10-4-6-12-26(24)37(47)28(34)16-22-18-30-39(49-22)41-36(42(30)14-8-3-9-15-42)40-33(51-41)19-23(50-40)17-29-35(32(21-44)46-2)25-11-5-7-13-27(25)38(29)48;1-5-12-43-27-16-24(14-22(20-39)41-3)45-34(27)29-18-26-33(47-29)37-32(38(26)10-8-7-9-11-38)36-31(49-37)19-30(48-36)35-28(44-13-6-2)17-25(46-35)15-23(21-40)42-4;1-37(2)25-9-17(7-23-32(44)21-11-26(40-3)27(41-4)12-22(21)33(23)45)46-34(25)36-29(37)35-28(48-36)10-18(47-35)8-24-30(42)19-5-15(13-38)16(14-39)6-20(19)31(24)43;37-29-20-8-2-3-9-21(20)30(38)24(29)14-18-16-26-33(41-18)35-28(36(26)12-6-1-7-13-36)34-27(43-35)17-19(42-34)15-25-31(39)22-10-4-5-11-23(22)32(25)40;1-33(2)19-5-11(3-17-26(38)13-7-20(34)21(35)8-14(13)27(17)39)42-30(19)32-25(33)31-24(44-32)6-12(43-31)4-18-28(40)15-9-22(36)23(37)10-16(15)29(18)41;1-33(2)23-13-15(11-21-17-7-3-5-9-19(17)26(34)28(21)36)38-30(23)32-25(33)31-24(40-32)14-16(39-31)12-22-18-8-4-6-10-20(18)27(35)29(22)37;1-33(2)23-13-15(11-21-26(34)17-7-3-4-8-18(17)27(21)35)38-30(23)32-25(33)31-24(40-32)14-16(39-31)12-22-28(36)19-9-5-6-10-20(19)29(22)37;1-31(2)17-11-19(32-22-24(34)13-7-3-4-8-14(13)25(22)35)39-28(17)30-21(31)29-18(38-30)12-20(40-29)33-23-26(36)15-9-5-6-10-16(15)27(23)37;2*1-2(3,4)5;2*1-2/h4-7,10-13,16-19H,3,8-9,14-15H2;14-19H,5-13H2,1-2H3;5-12H,1-2H3;2-5,8-11,14-17H,1,6-7,12-13H2;3-10H,1-2H3;2*3-14H,1-2H3;11-16H,3-10H2,1-2H3;2*1H3;2*1-2H3/b28-16-,29-17-,34-31+,35-32?;22-14+,23-15-;;;;21-11-,22-12-;;;;;;.
What are the key properties of (E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
(E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 5348.47 g/mol, XLogP of 79.85, 24 rotatable bonds, 0 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,2-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164960803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).