Question 1

What is the IUPAC name of (2E)-2-[2-[[15-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[15-(dicyanomethylideneamino)-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[15-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[15-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5-methylindene-1,2-dione?

Accepted Answer

The IUPAC name of (2E)-2-[2-[[15-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[15-(dicyanomethylideneamino)-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[15-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[15-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5-methylindene-1,2-dione (CID 165024652) is (2E)-2-[2-[[15-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[15-(dicyanomethylideneamino)-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[15-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[15-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5-methylindene-1,2-dione.

Question 2

What is the SMILES notation for (2E)-2-[2-[[15-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[15-(dicyanomethylideneamino)-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[15-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[15-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5-methylindene-1,2-dione?

Accepted Answer

The canonical SMILES for (2E)-2-[2-[[15-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[15-(dicyanomethylideneamino)-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[15-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[15-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5-methylindene-1,2-dione is Cc1ccc2c(c1)/C(=C/c1cc3c(s1)c1cc4c(cc1n3C)c1sc(/C=C3\C(=O)C(=O)c5ccc(C(F)(F)F)cc53)cc1n4C)C(=O)C2=O.Cn1c2cc3c4sc(C=C5C(=O)c6cc7cc8ccccc8cc7cc6C5=O)cc4n(C)c3cc2c2sc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)cc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2cc4c(cc2n3C)c2sc(N=C3C(=O)c5cc(F)c(F)cc5/C3=C(/C#N)[N+]#[C-])cc2n4C)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)c2cc4c(cc2n3C)c2sc(-c3sc(N=C(C#N)C#N)cc3OC)cc2n4C)s1.[C-]#[N+]C(C#N)=Nc1cc2c(s1)c1cc3c(cc1n2C)c1sc(N=C(C#N)C#N)cc1n3C.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)c2cc4c(cc2n3C)c2sc(-c3ccc(N=C(C#N)C#N)s3)cc2n4C)s1.

Question 3

What is the InChIKey of (2E)-2-[2-[[15-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[15-(dicyanomethylideneamino)-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[15-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[15-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5-methylindene-1,2-dione?

Accepted Answer

The InChIKey is LRLXICGUOSKLSF-CWAKEXEUSA-N. The full InChI is InChI=1S/C52H28N2O4S2.C40H14F4N8O2S2.C38H21F3N2O4S2.C32H18N8O2S4.C30H14N8S4.C22H10N8S2/c1-53-43-23-40-44(54(2)46-22-34(60-52(40)46)20-42-49(57)37-17-31-13-27-9-5-6-10-28(27)14-32(31)18-38(37)50(42)58)24-39(43)51-45(53)21-33(59-51)19-41-47(55)35-15-29-11-25-7-3-4-8-26(25)12-30(29)16-36(35)48(41)56;1-47-25(13-45)33-15-5-21(41)23(43)7-17(15)37(53)35(33)49-31-11-29-39(55-31)19-9-28-20(10-27(19)51(29)3)40-30(52(28)4)12-32(56-40)50-36-34(26(14-46)48-2)16-6-22(42)24(44)8-18(16)38(36)54;1-16-4-6-20-22(8-16)24(34(46)32(20)44)10-18-12-30-36(48-18)26-14-29-27(15-28(26)42(30)2)37-31(43(29)3)13-19(49-37)11-25-23-9-17(38(39,40)41)5-7-21(23)33(45)35(25)47;1-36-26(14-35)38-28-11-23(42-5)32(46-28)25-9-21-30(44-25)17-7-18-16(6-19(17)40(21)3)29-20(39(18)2)8-24(43-29)31-22(41-4)10-27(45-31)37-15(12-33)13-34;1-34-26(14-33)36-28-7-5-23(40-28)25-11-21-30(42-25)17-9-18-16(8-19(17)38(21)3)29-20(37(18)2)10-24(41-29)22-4-6-27(39-22)35-15(12-31)13-32;1-26-18(10-25)28-20-7-17-22(32-20)13-5-14-12(4-15(13)30(17)3)21-16(29(14)2)6-19(31-21)27-11(8-23)9-24/h3-24H,1-2H3;5-12H,3-4H3;4-15H,1-3H3;6-11H,2-5H3;4-11H,2-3H3;4-7H,2-3H3/b;33-25+,34-26?,49-35?,50-36?;24-10-,25-11-;;;.

Question 4

What are the key properties of (2E)-2-[2-[[15-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[15-(dicyanomethylideneamino)-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[15-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[15-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5-methylindene-1,2-dione?

Accepted Answer

(2E)-2-[2-[[15-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[15-(dicyanomethylideneamino)-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[15-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[15-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5-methylindene-1,2-dione has a molecular weight of 4018.49 g/mol, XLogP of 55.58, 18 rotatable bonds, 0 hydrogen bond donors, and 59 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2E)-2-[2-[[15-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[15-(dicyanomethylideneamino)-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[15-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[15-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5-methylindene-1,2-dione is sourced from PubChem (CID 165024652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2E)-2-[2-[[15-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[15-(dicyanomethylideneamino)-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[15-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[15-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5-methylindene-1,2-dione
PubChem CID	165024652
Molecular Formula	C214H105F7N36O12S16
Molecular Weight	4018.49 g/mol
Exact Mass	4014.41
IUPAC Name	(2E)-2-[2-[[15-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[15-(dicyanomethylideneamino)-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[15-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[15-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-5-methylindene-1,2-dione
SMILES	Cc1ccc2c(c1)/C(=C/c1cc3c(s1)c1cc4c(cc1n3C)c1sc(/C=C3\C(=O)C(=O)c5ccc(C(F)(F)F)cc53)cc1n4C)C(=O)C2=O.Cn1c2cc3c4sc(C=C5C(=O)c6cc7cc8ccccc8cc7cc6C5=O)cc4n(C)c3cc2c2sc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)cc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2cc4c(cc2n3C)c2sc(N=C3C(=O)c5cc(F)c(F)cc5/C3=C(/C#N)[N+]#[C-])cc2n4C)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)c2cc4c(cc2n3C)c2sc(-c3sc(N=C(C#N)C#N)cc3OC)cc2n4C)s1.[C-]#[N+]C(C#N)=Nc1cc2c(s1)c1cc3c(cc1n2C)c1sc(N=C(C#N)C#N)cc1n3C.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)c2cc4c(cc2n3C)c2sc(-c3ccc(N=C(C#N)C#N)s3)cc2n4C)s1
InChI	InChI=1S/C52H28N2O4S2.C40H14F4N8O2S2.C38H21F3N2O4S2.C32H18N8O2S4.C30H14N8S4.C22H10N8S2/c1-53-43-23-40-44(54(2)46-22-34(60-52(40)46)20-42-49(57)37-17-31-13-27-9-5-6-10-28(27)14-32(31)18-38(37)50(42)58)24-39(43)51-45(53)21-33(59-51)19-41-47(55)35-15-29-11-25-7-3-4-8-26(25)12-30(29)16-36(35)48(41)56;1-47-25(13-45)33-15-5-21(41)23(43)7-17(15)37(53)35(33)49-31-11-29-39(55-31)19-9-28-20(10-27(19)51(29)3)40-30(52(28)4)12-32(56-40)50-36-34(26(14-46)48-2)16-6-22(42)24(44)8-18(16)38(36)54;1-16-4-6-20-22(8-16)24(34(46)32(20)44)10-18-12-30-36(48-18)26-14-29-27(15-28(26)42(30)2)37-31(43(29)3)13-19(49-37)11-25-23-9-17(38(39,40)41)5-7-21(23)33(45)35(25)47;1-36-26(14-35)38-28-11-23(42-5)32(46-28)25-9-21-30(44-25)17-7-18-16(6-19(17)40(21)3)29-20(39(18)2)8-24(43-29)31-22(41-4)10-27(45-31)37-15(12-33)13-34;1-34-26(14-33)36-28-7-5-23(40-28)25-11-21-30(42-25)17-9-18-16(8-19(17)38(21)3)29-20(37(18)2)10-24(41-29)22-4-6-27(39-22)35-15(12-31)13-32;1-26-18(10-25)28-20-7-17-22(32-20)13-5-14-12(4-15(13)30(17)3)21-16(29(14)2)6-19(31-21)27-11(8-23)9-24/h3-24H,1-2H3;5-12H,3-4H3;4-15H,1-3H3;6-11H,2-5H3;4-11H,2-3H3;4-7H,2-3H3/b;33-25+,34-26?,49-35?,50-36?;24-10-,25-11-;;;
InChIKey	LRLXICGUOSKLSF-CWAKEXEUSA-N
XLogP	55.58
TPSA	630.69 Å²
H-Bond Donors
H-Bond Acceptors	59
Rotatable Bonds	18
Heavy Atoms	285
Complexity	—

Rule	Value
MW ≤ 500	4018.49
LogP ≤ 5	55.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	59

Molecular Properties

Lipinski Rule of Five

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