About N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane)
N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane) (PubChem CID 164986050) has the molecular formula C239H144F10N28O20S36
and a molecular weight of 5072.35 g/mol. Its IUPAC name is N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane).
Frequently Asked Questions
What is the IUPAC name of N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane)?
The IUPAC name of N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane) (CID 164986050) is N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane).
What is the SMILES notation for N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane)?
The canonical SMILES for N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;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)c4cc(F)cc(F)c43)sc2-c2sc3c(sc4cc(/C=C5\C(=O)C(=O)c6c(F)cc(F)cc65)sc43)c21.CC1(C)c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2-c2sc3c(sc4cc(/C=C5\C(=O)C(=O)c6ccccc65)sc43)c21.CCN1C(=O)C(=Nc2cc3c(s2)-c2sc4c(sc5cc(N=C6SC(=S)N(CC)C6=O)sc54)c2C3(C)C)SC1=S.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5c(sc4c3s2)-c2sc(N=C3C(=O)c4ccccc4/C3=C(/C#N)[N+]#[C-])cc2C5(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)-c2sc4c(sc5cc(-c6sc(N=C(C#N)[N+]#[C-])cc6OC)sc54)c2C3(C)C)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3c(s2)-c2sc4c(sc5cc(-c6sc(N=C(C#N)[N+]#[C-])cc6OCCC)sc54)c2C3(C)C)s1.[C-]#[N+]C1=C(C)C(=Nc2cc3sc4c5c(sc4c3s2)-c2sc(N=C3C(=O)N(C)C(=O)C(C#N)=C3C)cc2C5(C)C)C(=O)N(C)C1=O.
What is the InChIKey of N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane)?
The InChIKey is GEEVBTQVPYXEQJ-ZYXQROBRSA-N. The full InChI is InChI=1S/C39H16N6O2S4.C35H14F4O4S4.C35H24N6O2S6.C35H18O4S4.C31H20N6O4S4.C31H16N6O2S6.C25H18N4O2S8.2C2H3F3.2C2H6/c1-39(2)21-13-25(44-30-27(22(15-40)42-3)17-9-5-7-11-19(17)32(30)46)49-34(21)36-29(39)37-38(51-36)35-24(48-37)14-26(50-35)45-31-28(23(16-41)43-4)18-10-6-8-12-20(18)33(31)47;1-35(2)19-9-13(8-18-23-17(27(41)28(18)42)4-12(37)5-20(23)38)44-30(19)32-25(35)33-34(47-32)31-22(46-33)10-14(45-31)7-16-15-3-11(36)6-21(39)24(15)29(43)26(16)40;1-7-9-42-18-12-25(40-23(15-36)38-5)47-29(18)20-11-17-28(44-20)32-27(35(17,3)4)33-34(49-32)31-22(46-33)14-21(45-31)30-19(43-10-8-2)13-26(48-30)41-24(16-37)39-6;1-35(2)23-13-15(11-21-17-7-3-5-9-19(17)26(36)28(21)38)40-30(23)32-25(35)33-34(43-32)31-24(42-33)14-16(41-31)12-22-18-8-4-6-10-20(18)27(37)29(22)39;1-11-13(10-32)27(38)36(6)29(40)20(11)34-16-8-14-22(43-16)24-18(31(14,3)4)25-26(45-24)23-15(42-25)9-17(44-23)35-21-12(2)19(33-5)28(39)37(7)30(21)41;1-31(2)13-7-16(25-14(38-5)8-21(43-25)36-19(11-32)34-3)40-24(13)28-23(31)29-30(45-28)27-18(42-29)10-17(41-27)26-15(39-6)9-22(44-26)37-20(12-33)35-4;1-5-28-21(30)19(38-23(28)32)26-11-7-9-14(35-11)16-13(25(9,3)4)17-18(37-16)15-10(34-17)8-12(36-15)27-20-22(31)29(6-2)24(33)39-20;2*1-2(3,4)5;2*1-2/h5-14H,1-2H3;3-10H,1-2H3;11-14H,7-10H2,1-4H3;3-14H,1-2H3;8-9H,1-4,6-7H3;7-10H,1-2,5-6H3;7-8H,5-6H2,1-4H3;2*1H3;2*1-2H3/b27-22+,28-23?,44-30?,45-31?;16-7-,18-8-;;21-11-,22-12-;;;;;;;.
What are the key properties of N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane)?
N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane) has a molecular weight of 5072.35 g/mol, XLogP of 73.43, 28 rotatable bonds, 0 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164986050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).