Question 1

What is the IUPAC name of 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dithione;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;3-ethyl-5-[[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane?

Accepted Answer

The IUPAC name of 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dithione;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;3-ethyl-5-[[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane (CID 164999864) is 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dithione;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;3-ethyl-5-[[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane.

Question 2

What is the SMILES notation for 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dithione;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;3-ethyl-5-[[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane?

Accepted Answer

The canonical SMILES for 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dithione;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;3-ethyl-5-[[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane is CC.CC(F)(F)F.CC1(C)Oc2cc(C=C3C(=S)c4ccccc4C3=S)sc2-c2sc(C=C3C(=S)c4ccccc4C3=S)cc21.CC1(C)Oc2cc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2-c2sc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)cc21.CCN1C(=O)C(=Nc2cc3c(s2)-c2sc(N=C4SC(=S)N(CC)C4=O)cc2C(C)(C)O3)SC1=S.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4cc(C(F)(F)F)ccc43)cc1OC2(C)C.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(/C=C4\C(=O)c5ccccc5\C4=C(\C#N)[N+]#[C-])cc2C2(CCCCC2)O3)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc(N=C4C(=O)c5cc(F)c(F)cc5/C4=C(/C#N)[N+]#[C-])cc2C(C)(C)O3)C(=O)c2cc(F)c(F)cc21.

Question 3

What is the InChIKey of 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dithione;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;3-ethyl-5-[[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane?

Accepted Answer

The InChIKey is DHDNTHWASDAZMK-KPZSTIGISA-N. The full InChI is InChI=1S/C40H22N4O3S2.C37H40N2O5S2.C35H12F4N6O3S2.C33H19F3O5S2.C31H18OS6.C21H18N4O3S6.C2H3F3.C2H6/c1-43-31(20-41)34-24-10-4-6-12-26(24)36(45)28(34)16-22-18-30-38(48-22)39-33(47-40(30)14-8-3-9-15-40)19-23(49-39)17-29-35(32(21-42)44-2)25-11-5-7-13-27(25)37(29)46;1-37(2)25-15-27(38-29-31(40)21-11-17-7-3-4-8-18(17)12-22(21)32(29)41)45-35(25)36-26(44-37)16-28(46-36)39-30-33(42)23-13-19-9-5-6-10-20(19)14-24(23)34(30)43;1-35(2)17-9-25(44-29-27(22(11-40)42-3)13-5-18(36)20(38)7-15(13)31(29)46)49-33(17)34-24(48-35)10-26(50-34)45-30-28(23(12-41)43-4)14-6-19(37)21(39)8-16(14)32(30)47;1-14-4-6-18-20(8-14)26(37)28(39)22(18)10-16-12-24-30(42-16)31-25(41-32(24,2)3)13-17(43-31)11-23-19-7-5-15(33(34,35)36)9-21(19)27(38)29(23)40;1-31(2)23-13-15(11-21-25(33)17-7-3-4-8-18(17)26(21)34)37-29(23)30-24(32-31)14-16(38-30)12-22-27(35)19-9-5-6-10-20(19)28(22)36;1-5-24-17(26)15(33-19(24)29)22-11-7-9-13(31-11)14-10(28-21(9,3)4)8-12(32-14)23-16-18(27)25(6-2)20(30)34-16;1-2(3,4)5;1-2/h4-7,10-13,16-19H,3,8-9,14-15H2;15-24H,3-14H2,1-2H3;5-10H,1-2H3;4-13H,1-3H3;3-14H,1-2H3;7-8H,5-6H2,1-4H3;1H3;1-2H3/b28-16-,29-17-,34-31+,35-32?;;27-22+,28-23?,44-29?,45-30?;22-10-,23-11-;;;;.

Question 4

What are the key properties of 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dithione;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;3-ethyl-5-[[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane?

Accepted Answer

2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dithione;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;3-ethyl-5-[[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane has a molecular weight of 3928.73 g/mol, XLogP of 52.75, 14 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dithione;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;3-ethyl-5-[[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane is sourced from PubChem (CID 164999864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dithione;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;3-ethyl-5-[[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane
PubChem CID	164999864
Molecular Formula	C201H138F10N16O20S20
Molecular Weight	3928.73 g/mol
Exact Mass	3924.45
IUPAC Name	2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dithione;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;3-ethyl-5-[[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane
SMILES	CC.CC(F)(F)F.CC1(C)Oc2cc(C=C3C(=S)c4ccccc4C3=S)sc2-c2sc(C=C3C(=S)c4ccccc4C3=S)cc21.CC1(C)Oc2cc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2-c2sc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)cc21.CCN1C(=O)C(=Nc2cc3c(s2)-c2sc(N=C4SC(=S)N(CC)C4=O)cc2C(C)(C)O3)SC1=S.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4cc(C(F)(F)F)ccc43)cc1OC2(C)C.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(/C=C4\C(=O)c5ccccc5\C4=C(\C#N)[N+]#[C-])cc2C2(CCCCC2)O3)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc(N=C4C(=O)c5cc(F)c(F)cc5/C4=C(/C#N)[N+]#[C-])cc2C(C)(C)O3)C(=O)c2cc(F)c(F)cc21
InChI	InChI=1S/C40H22N4O3S2.C37H40N2O5S2.C35H12F4N6O3S2.C33H19F3O5S2.C31H18OS6.C21H18N4O3S6.C2H3F3.C2H6/c1-43-31(20-41)34-24-10-4-6-12-26(24)36(45)28(34)16-22-18-30-38(48-22)39-33(47-40(30)14-8-3-9-15-40)19-23(49-39)17-29-35(32(21-42)44-2)25-11-5-7-13-27(25)37(29)46;1-37(2)25-15-27(38-29-31(40)21-11-17-7-3-4-8-18(17)12-22(21)32(29)41)45-35(25)36-26(44-37)16-28(46-36)39-30-33(42)23-13-19-9-5-6-10-20(19)14-24(23)34(30)43;1-35(2)17-9-25(44-29-27(22(11-40)42-3)13-5-18(36)20(38)7-15(13)31(29)46)49-33(17)34-24(48-35)10-26(50-34)45-30-28(23(12-41)43-4)14-6-19(37)21(39)8-16(14)32(30)47;1-14-4-6-18-20(8-14)26(37)28(39)22(18)10-16-12-24-30(42-16)31-25(41-32(24,2)3)13-17(43-31)11-23-19-7-5-15(33(34,35)36)9-21(19)27(38)29(23)40;1-31(2)23-13-15(11-21-25(33)17-7-3-4-8-18(17)26(21)34)37-29(23)30-24(32-31)14-16(38-30)12-22-27(35)19-9-5-6-10-20(19)28(22)36;1-5-24-17(26)15(33-19(24)29)22-11-7-9-13(31-11)14-10(28-21(9,3)4)8-12(32-14)23-16-18(27)25(6-2)20(30)34-16;1-2(3,4)5;1-2/h4-7,10-13,16-19H,3,8-9,14-15H2;15-24H,3-14H2,1-2H3;5-10H,1-2H3;4-13H,1-3H3;3-14H,1-2H3;7-8H,5-6H2,1-4H3;1H3;1-2H3/b28-16-,29-17-,34-31+,35-32?;;27-22+,28-23?,44-29?,45-30?;22-10-,23-11-;;;;
InChIKey	DHDNTHWASDAZMK-KPZSTIGISA-N
XLogP	52.75
TPSA	487.60 Å²
H-Bond Donors
H-Bond Acceptors	50
Rotatable Bonds	14
Heavy Atoms	267
Complexity	—

Rule	Value
MW ≤ 500	3928.73
LogP ≤ 5	52.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	50

Molecular Properties

Lipinski Rule of Five

Related Compounds

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