About N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)
N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 165007898) has the molecular formula C233H143F10N23O24S27
and a molecular weight of 4704.63 g/mol. Its IUPAC name is N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane).
Frequently Asked Questions
What is the IUPAC name of N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?
The IUPAC name of N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) (CID 165007898) is N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane).
What is the SMILES notation for N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?
The canonical SMILES for N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.Cn1c2c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc3sc2c2sc3cc(/C=C4\C(=O)C(=O)c5ccccc54)sc3c21.Cn1c2c3sc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)cc3sc2c2sc3cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc3c21.Cn1c2c3sc(C=C4C(=O)c5ccccc5C4=O)cc3sc2c2sc3cc(C=C4C(=O)c5ccccc5C4=O)sc3c21.Cn1c2c3sc(N=C4C(=O)C5CCCCC5C4=O)cc3sc2c2sc3cc(N=C4C(=O)C5CCCCC5C4=O)sc3c21.Cn1c2cc(N=C3C(=O)C4CCCCC4C3=O)sc2c2sc3cc(N=C4C(=O)C5CCCCC5C4=O)sc3c21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5sc(N=C6C(=O)c7ccccc7/C6=C(/C#N)[N+]#[C-])cc5n(C)c4c3s2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3c(s2)c2sc4cc(-c5sc(N=C(C#N)[N+]#[C-])cc5OCCC)sc4c2n3C)s1.
What is the InChIKey of N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?
The InChIKey is MITUAAKBVZTTSN-DKIKMTFASA-N. The full InChI is InChI=1S/C35H13N7O2S3.C33H11F4NO4S4.2C33H15NO4S4.C31H21N7O2S5.C31H25N3O4S4.C29H25N3O4S3.2C2H3F3.2C2H6/c1-38-20(14-36)26-16-8-4-6-10-18(16)31(43)28(26)40-24-12-22-33(46-24)35-30(42(22)3)34-23(45-35)13-25(47-34)41-29-27(21(15-37)39-2)17-9-5-7-11-19(17)32(29)44;1-38-24-30-22(4-10(43-30)2-16-26(39)12-6-18(34)19(35)7-13(12)27(16)40)45-32(24)33-25(38)31-23(46-33)5-11(44-31)3-17-28(41)14-8-20(36)21(37)9-15(14)29(17)42;1-34-24-30-22(12-14(39-30)10-20-16-6-2-4-8-18(16)26(35)28(20)37)41-32(24)33-25(34)31-23(42-33)13-15(40-31)11-21-17-7-3-5-9-19(17)27(36)29(21)38;1-34-24-30-22(12-14(39-30)10-20-26(35)16-6-2-3-7-17(16)27(20)36)41-32(24)33-25(34)31-23(42-33)13-15(40-31)11-21-28(37)18-8-4-5-9-19(18)29(21)38;1-6-8-39-17-11-24(36-22(14-32)34-3)44-28(17)19-10-16-27(41-19)31-26(38(16)5)30-21(43-31)13-20(42-30)29-18(40-9-7-2)12-25(45-29)37-23(15-33)35-4;1-34-22-28-16(10-18(41-28)32-20-24(35)12-6-2-3-7-13(12)25(20)36)39-30(22)31-23(34)29-17(40-31)11-19(42-29)33-21-26(37)14-8-4-5-9-15(14)27(21)38;1-32-16-10-18(30-20-23(33)12-6-2-3-7-13(12)24(20)34)38-27(16)29-22(32)28-17(37-29)11-19(39-28)31-21-25(35)14-8-4-5-9-15(14)26(21)36;2*1-2(3,4)5;2*1-2/h4-13H,3H3;2-9H,1H3;2*2-13H,1H3;10-13H,6-9H2,1-2,5H3;10-15H,2-9H2,1H3;10-15H,2-9H2,1H3;2*1H3;2*1-2H3/b26-20+,27-21?,40-28?,41-29?;;20-10-,21-11-;;;;;;;;.
What are the key properties of N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?
N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 4704.63 g/mol, XLogP of 66.10, 22 rotatable bonds, 0 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[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-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 165007898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).