Question 1

What is the IUPAC name of 2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane?

Accepted Answer

The IUPAC name of 2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane (CID 165091819) is 2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane.

Question 2

What is the SMILES notation for 2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane?

Accepted Answer

The canonical SMILES for 2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane is CC.CC(F)(F)F.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(-c3ccc(N=C(C#N)C#N)s3)nc21)OC(C)(C)c1nc(-c2ccc(N=C(C#N)C#N)s2)sc14.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=S)c5ccccc5C3=S)nc21)OC(C)(C)c1nc(C=C2C(=S)c3ccccc3C2=S)sc14.CCN1C(=O)C(=Nc2nc3c(s2)C2=CC4C=C5OC(C)(C)c6nc(N=C7SC(=S)N(CC)C7=O)sc6C5=CC4C=C2OC3(C)C)SC1=S.[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)C2=CC4C=C5OC(C)(C)c6nc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])sc6C5=CC4C=C2OC3(C)C)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1nc3c(s1)C1=CC4C=C5OC(C)(C)c6nc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)sc6C5=CC4C=C1OC3(C)C)C2=O.

Question 3

What is the InChIKey of 2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane?

Accepted Answer

The InChIKey is WVKOXZXUGXUBQZ-STMOEHPUSA-N. The full InChI is InChI=1S/C46H26N8O4S2.C46H24N6O6S2.C42H28N2O2S6.C36H22N8O2S4.C32H28N6O4S6.C2H3F3.C2H6/c1-45(2)41-39(59-43(53-41)51-35-33(29(19-47)49-5)23-11-7-9-13-25(23)37(35)55)27-15-22-18-32-28(16-21(22)17-31(27)57-45)40-42(46(3,4)58-32)54-44(60-40)52-36-34(30(20-48)50-6)24-12-8-10-14-26(24)38(36)56;1-45(2)43-41(59-35(51-43)15-29-37(53)23-9-21(17-47)22(18-48)10-24(23)38(29)54)27-7-19-12-34-28(8-20(19)11-33(27)57-45)42-44(46(3,4)58-34)52-36(60-42)16-30-39(55)25-13-31(49-5)32(50-6)14-26(25)40(30)56;1-41(2)39-37(51-31(43-39)17-27-33(47)21-9-5-6-10-22(21)34(27)48)25-13-20-16-30-26(14-19(20)15-29(25)45-41)38-40(42(3,4)46-30)44-32(52-38)18-28-35(49)23-11-7-8-12-24(23)36(28)50;1-35(2)31-29(49-33(43-31)25-5-7-27(47-25)41-19(13-37)14-38)21-9-18-12-24-22(10-17(18)11-23(21)45-35)30-32(36(3,4)46-24)44-34(50-30)26-6-8-28(48-26)42-20(15-39)16-40;1-7-37-25(39)23(47-29(37)43)35-27-33-21-19(45-27)15-9-13-12-18-16(10-14(13)11-17(15)41-31(21,3)4)20-22(32(5,6)42-18)34-28(46-20)36-24-26(40)38(8-2)30(44)48-24;1-2(3,4)5;1-2/h7-18,21-22H,1-4H3;7-16,19-20H,1-4H3;5-20H,1-4H3;5-12,17-18H,1-4H3;9-14H,7-8H2,1-6H3;1H3;1-2H3/b33-29+,34-30?,51-35?,52-36?;;;;;;.

Question 4

What are the key properties of 2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane?

Accepted Answer

2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane has a molecular weight of 4018.89 g/mol, XLogP of 49.32, 14 rotatable bonds, 0 hydrogen bond donors, and 62 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane is sourced from PubChem (CID 165091819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane
PubChem CID	165091819
Molecular Formula	C206H137F3N30O18S20
Molecular Weight	4018.89 g/mol
Exact Mass	4014.51
IUPAC Name	2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane
SMILES	CC.CC(F)(F)F.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(-c3ccc(N=C(C#N)C#N)s3)nc21)OC(C)(C)c1nc(-c2ccc(N=C(C#N)C#N)s2)sc14.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=S)c5ccccc5C3=S)nc21)OC(C)(C)c1nc(C=C2C(=S)c3ccccc3C2=S)sc14.CCN1C(=O)C(=Nc2nc3c(s2)C2=CC4C=C5OC(C)(C)c6nc(N=C7SC(=S)N(CC)C7=O)sc6C5=CC4C=C2OC3(C)C)SC1=S.[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)C2=CC4C=C5OC(C)(C)c6nc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])sc6C5=CC4C=C2OC3(C)C)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1nc3c(s1)C1=CC4C=C5OC(C)(C)c6nc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)sc6C5=CC4C=C1OC3(C)C)C2=O
InChI	InChI=1S/C46H26N8O4S2.C46H24N6O6S2.C42H28N2O2S6.C36H22N8O2S4.C32H28N6O4S6.C2H3F3.C2H6/c1-45(2)41-39(59-43(53-41)51-35-33(29(19-47)49-5)23-11-7-9-13-25(23)37(35)55)27-15-22-18-32-28(16-21(22)17-31(27)57-45)40-42(46(3,4)58-32)54-44(60-40)52-36-34(30(20-48)50-6)24-12-8-10-14-26(24)38(36)56;1-45(2)43-41(59-35(51-43)15-29-37(53)23-9-21(17-47)22(18-48)10-24(23)38(29)54)27-7-19-12-34-28(8-20(19)11-33(27)57-45)42-44(46(3,4)58-34)52-36(60-42)16-30-39(55)25-13-31(49-5)32(50-6)14-26(25)40(30)56;1-41(2)39-37(51-31(43-39)17-27-33(47)21-9-5-6-10-22(21)34(27)48)25-13-20-16-30-26(14-19(20)15-29(25)45-41)38-40(42(3,4)46-30)44-32(52-38)18-28-35(49)23-11-7-8-12-24(23)36(28)50;1-35(2)31-29(49-33(43-31)25-5-7-27(47-25)41-19(13-37)14-38)21-9-18-12-24-22(10-17(18)11-23(21)45-35)30-32(36(3,4)46-24)44-34(50-30)26-6-8-28(48-26)42-20(15-39)16-40;1-7-37-25(39)23(47-29(37)43)35-27-33-21-19(45-27)15-9-13-12-18-16(10-14(13)11-17(15)41-31(21,3)4)20-22(32(5,6)42-18)34-28(46-20)36-24-26(40)38(8-2)30(44)48-24;1-2(3,4)5;1-2/h7-18,21-22H,1-4H3;7-16,19-20H,1-4H3;5-20H,1-4H3;5-12,17-18H,1-4H3;9-14H,7-8H2,1-6H3;1H3;1-2H3/b33-29+,34-30?,51-35?,52-36?;;;;;;
InChIKey	WVKOXZXUGXUBQZ-STMOEHPUSA-N
XLogP	49.32
TPSA	646.16 Å²
H-Bond Donors
H-Bond Acceptors	62
Rotatable Bonds	14
Heavy Atoms	277
Complexity	—

Rule	Value
MW ≤ 500	4018.89
LogP ≤ 5	49.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	62

Molecular Properties

Lipinski Rule of Five

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