Question 1

What is the IUPAC name of N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-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-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]thiophen-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]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[4-(dicyanomethylideneamino)-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]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-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]methylidene]-5,7-difluoroindene-1,2-dione;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-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]methylidene]-6-methylindene-1,2-dione?

Accepted Answer

The IUPAC name of N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-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-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]thiophen-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]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[4-(dicyanomethylideneamino)-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]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-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]methylidene]-5,7-difluoroindene-1,2-dione;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-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]methylidene]-6-methylindene-1,2-dione (CID 164957406) is N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-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-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]thiophen-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]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[4-(dicyanomethylideneamino)-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]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-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]methylidene]-5,7-difluoroindene-1,2-dione;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-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]methylidene]-6-methylindene-1,2-dione.

Question 2

What is the SMILES notation for N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-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-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]thiophen-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]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[4-(dicyanomethylideneamino)-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]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-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]methylidene]-5,7-difluoroindene-1,2-dione;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-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]methylidene]-6-methylindene-1,2-dione?

Accepted Answer

The canonical SMILES for N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-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-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]thiophen-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]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[4-(dicyanomethylideneamino)-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]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-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]methylidene]-5,7-difluoroindene-1,2-dione;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-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]methylidene]-6-methylindene-1,2-dione is Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)c1sc3cc(/C=C4\C(=O)C(=O)c5cc(C(F)(F)F)ccc54)sc3c1n2C.Cn1c2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc2c2sc3cc(/C=C4\C(=O)C(=O)c5c(F)cc(F)cc54)sc3c21.Cn1c2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc2c2sc3cc(C=C4C(=O)c5cc6cc7ccccc7cc6cc5C4=O)sc3c21.Cn1c2cc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2c2sc3cc(N=C4C(=O)C5CC6CCCCC6CC5C4=O)sc3c21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5sc(N=C6C(=O)c7cc(F)c(F)cc7/C6=C(/C#N)[N+]#[C-])cc5n(C)c4c3s2)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)c2sc4cc(-c5sc(N=C(C#N)[N+]#[C-])cc5OC)sc4c2n3C)s1.[C-]#[N+]C(C#N)=Nc1cc2c(s1)c1sc3cc(N=C(C#N)C#N)sc3c1n2C.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)c2sc4cc(-c5ccc(N=C(C#N)[N+]#[C-])s5)sc4c2n3C)s1.

Question 3

What is the InChIKey of N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-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-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]thiophen-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]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[4-(dicyanomethylideneamino)-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]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-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]methylidene]-5,7-difluoroindene-1,2-dione;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-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]methylidene]-6-methylindene-1,2-dione?

Accepted Answer

The InChIKey is TWDFUDGKIGJWNT-GVEPLVJNSA-N. The full InChI is InChI=1S/C47H23NO4S3.C37H37N3O4S3.C35H9F4N7O2S3.C33H16F3NO4S3.C31H11F4NO4S3.C27H13N7O2S5.C25H9N7S5.C17H5N7S3/c1-48-38-20-30(18-36-41(49)32-14-26-10-22-6-2-3-7-23(22)11-27(26)15-33(32)42(36)50)53-45(38)47-40(48)46-39(55-47)21-31(54-46)19-37-43(51)34-16-28-12-24-8-4-5-9-25(24)13-29(28)17-35(34)44(37)52;1-40-24-14-26(38-28-31(41)20-10-16-6-2-3-7-17(16)11-21(20)32(28)42)46-35(24)37-30(40)36-25(45-37)15-27(47-36)39-29-33(43)22-12-18-8-4-5-9-19(18)13-23(22)34(29)44;1-42-20(10-40)26-12-4-16(36)18(38)6-14(12)31(47)28(26)44-24-8-22-33(50-24)35-30(46(22)3)34-23(49-35)9-25(51-34)45-29-27(21(11-41)43-2)13-5-17(37)19(39)7-15(13)32(29)48;1-13-3-5-17-19(7-13)26(38)28(40)21(17)9-15-11-23-30(42-15)32-25(37(23)2)31-24(44-32)12-16(43-31)10-22-18-6-4-14(33(34,35)36)8-20(18)27(39)29(22)41;1-36-20-8-12(6-16-14-2-10(32)4-18(34)22(14)27(39)25(16)37)41-29(20)31-24(36)30-21(43-31)9-13(42-30)7-17-15-3-11(33)5-19(35)23(15)28(40)26(17)38;1-30-18(10-28)32-20-7-13(35-4)24(40-20)15-6-12-23(37-15)27-22(34(12)3)26-17(39-27)9-16(38-26)25-14(36-5)8-21(41-25)33-19(11-29)31-2;1-28-18(10-26)30-20-6-4-13(33-20)15-8-12-23(35-15)25-22(32(12)3)24-17(37-25)9-16(36-24)14-5-7-21(34-14)31-19(11-27)29-2;1-21-11(7-20)23-12-3-9-15(26-12)17-14(24(9)2)16-10(25-17)4-13(27-16)22-8(5-18)6-19/h2-21H,1H3;14-23H,2-13H2,1H3;4-9H,3H3;3-12H,1-2H3;2-9H,1H3;6-9H,3-5H3;4-9H,3H3;3-4H,2H3/b;;26-20+,27-21?,44-28?,45-29?;21-9-,22-10-;16-6-,17-7-;;;.

Question 4

What are the key properties of N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-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-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]thiophen-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]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[4-(dicyanomethylideneamino)-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]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-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]methylidene]-5,7-difluoroindene-1,2-dione;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-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]methylidene]-6-methylindene-1,2-dione?

Accepted Answer

N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-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-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]thiophen-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]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[4-(dicyanomethylideneamino)-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]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-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]methylidene]-5,7-difluoroindene-1,2-dione;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-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]methylidene]-6-methylindene-1,2-dione has a molecular weight of 5053.83 g/mol, XLogP of 70.33, 22 rotatable bonds, 0 hydrogen bond donors, and 75 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-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-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]thiophen-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]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[4-(dicyanomethylideneamino)-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]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-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]methylidene]-5,7-difluoroindene-1,2-dione;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-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]methylidene]-6-methylindene-1,2-dione is sourced from PubChem (CID 164957406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-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-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]thiophen-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]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[4-(dicyanomethylideneamino)-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]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-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]methylidene]-5,7-difluoroindene-1,2-dione;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-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]methylidene]-6-methylindene-1,2-dione
PubChem CID	164957406
Molecular Formula	C252H123F11N34O20S28
Molecular Weight	5053.83 g/mol
Exact Mass	5048.17
IUPAC Name	N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-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-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]thiophen-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]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-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]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[4-(dicyanomethylideneamino)-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]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-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]methylidene]-5,7-difluoroindene-1,2-dione;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-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,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-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]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-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]methylidene]-6-methylindene-1,2-dione
SMILES	Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)c1sc3cc(/C=C4\C(=O)C(=O)c5cc(C(F)(F)F)ccc54)sc3c1n2C.Cn1c2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc2c2sc3cc(/C=C4\C(=O)C(=O)c5c(F)cc(F)cc54)sc3c21.Cn1c2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc2c2sc3cc(C=C4C(=O)c5cc6cc7ccccc7cc6cc5C4=O)sc3c21.Cn1c2cc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2c2sc3cc(N=C4C(=O)C5CC6CCCCC6CC5C4=O)sc3c21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5sc(N=C6C(=O)c7cc(F)c(F)cc7/C6=C(/C#N)[N+]#[C-])cc5n(C)c4c3s2)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)c2sc4cc(-c5sc(N=C(C#N)[N+]#[C-])cc5OC)sc4c2n3C)s1.[C-]#[N+]C(C#N)=Nc1cc2c(s1)c1sc3cc(N=C(C#N)C#N)sc3c1n2C.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)c2sc4cc(-c5ccc(N=C(C#N)[N+]#[C-])s5)sc4c2n3C)s1
InChI	InChI=1S/C47H23NO4S3.C37H37N3O4S3.C35H9F4N7O2S3.C33H16F3NO4S3.C31H11F4NO4S3.C27H13N7O2S5.C25H9N7S5.C17H5N7S3/c1-48-38-20-30(18-36-41(49)32-14-26-10-22-6-2-3-7-23(22)11-27(26)15-33(32)42(36)50)53-45(38)47-40(48)46-39(55-47)21-31(54-46)19-37-43(51)34-16-28-12-24-8-4-5-9-25(24)13-29(28)17-35(34)44(37)52;1-40-24-14-26(38-28-31(41)20-10-16-6-2-3-7-17(16)11-21(20)32(28)42)46-35(24)37-30(40)36-25(45-37)15-27(47-36)39-29-33(43)22-12-18-8-4-5-9-19(18)13-23(22)34(29)44;1-42-20(10-40)26-12-4-16(36)18(38)6-14(12)31(47)28(26)44-24-8-22-33(50-24)35-30(46(22)3)34-23(49-35)9-25(51-34)45-29-27(21(11-41)43-2)13-5-17(37)19(39)7-15(13)32(29)48;1-13-3-5-17-19(7-13)26(38)28(40)21(17)9-15-11-23-30(42-15)32-25(37(23)2)31-24(44-32)12-16(43-31)10-22-18-6-4-14(33(34,35)36)8-20(18)27(39)29(22)41;1-36-20-8-12(6-16-14-2-10(32)4-18(34)22(14)27(39)25(16)37)41-29(20)31-24(36)30-21(43-31)9-13(42-30)7-17-15-3-11(33)5-19(35)23(15)28(40)26(17)38;1-30-18(10-28)32-20-7-13(35-4)24(40-20)15-6-12-23(37-15)27-22(34(12)3)26-17(39-27)9-16(38-26)25-14(36-5)8-21(41-25)33-19(11-29)31-2;1-28-18(10-26)30-20-6-4-13(33-20)15-8-12-23(35-15)25-22(32(12)3)24-17(37-25)9-16(36-24)14-5-7-21(34-14)31-19(11-27)29-2;1-21-11(7-20)23-12-3-9-15(26-12)17-14(24(9)2)16-10(25-17)4-13(27-16)22-8(5-18)6-19/h2-21H,1H3;14-23H,2-13H2,1H3;4-9H,3H3;3-12H,1-2H3;2-9H,1H3;6-9H,3-5H3;4-9H,3H3;3-4H,2H3/b;;26-20+,27-21?,44-28?,45-29?;21-9-,22-10-;16-6-,17-7-;;;
InChIKey	TWDFUDGKIGJWNT-GVEPLVJNSA-N
XLogP	70.33
TPSA	733.39 Å²
H-Bond Donors
H-Bond Acceptors	75
Rotatable Bonds	22
Heavy Atoms	345
Complexity	—

Rule	Value
MW ≤ 500	5053.83
LogP ≤ 5	70.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	75

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions