Question 1

What is the IUPAC name of 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[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;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane?

Accepted Answer

The IUPAC name of 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[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;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane (CID 165006358) is 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[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;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane.

Question 2

What is the SMILES notation for 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[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;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane?

Accepted Answer

The canonical SMILES for 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[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;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane is CC.CC(F)(F)F.COc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OC)n(C)c5c4n(C)c3c2n1C.Cn1c(-c2ccc(N=C(C#N)C#N)s2)cc2sc3c4sc5cc(-c6ccc(N=C(C#N)C#N)s6)n(C)c5c4n(C)c3c21.Cn1c(/C=C2\C(=O)C(=O)c3c(F)cc(F)cc32)cc2sc3c4sc5cc(/C=C6\C(=O)C(=O)c7cc(F)cc(F)c76)n(C)c5c4n(C)c3c21.Cn1c(/C=C2\C(=O)C(=O)c3ccccc32)cc2sc3c4sc5cc(/C=C6\C(=O)C(=O)c7ccccc76)n(C)c5c4n(C)c3c21.Cn1c(C=C2C(=O)c3cc4cc5ccccc5cc4cc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)n(C)c5c4n(C)c3c21.Cn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2sc3c4sc5cc(N=C6C(=O)C7CC8CCCCC8CC7C6=O)n(C)c5c4n(C)c3c21.Cn1c(N=C(C#N)C#N)cc2sc3c4sc5cc(N=C(C#N)C#N)n(C)c5c4n(C)c3c21.Cn1c(N=C2C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)cc2sc3c4sc5cc(N=C6C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)n(C)c5c4n(C)c3c21.

Question 3

What is the InChIKey of 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[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;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane?

Accepted Answer

The InChIKey is KTNZJDDIDRSUIC-BIPVOEIOSA-N. The full InChI is InChI=1S/C51H29N3O4S2.C42H34N4O4S2.C39H15F4N9O2S2.C35H17F4N3O4S2.C35H21N3O4S2.C31H19N9O2S4.C29H15N9S4.C21H11N9S2.C2H3F3.C2H6/c1-52-32(20-38-46(55)34-16-28-12-24-8-4-5-9-25(24)13-29(28)17-35(34)47(38)56)22-40-42(52)44-50(59-40)51-45(54(44)3)43-41(60-51)23-33(53(43)2)21-39-48(57)36-18-30-14-26-10-6-7-11-27(26)15-31(30)19-37(36)49(39)58;1-44-23(16-28-37(47)24-12-19-8-4-5-9-20(19)13-25(24)38(28)48)17-29-33(44)35-41(51-29)42-36(46(35)3)34-30(52-42)18-31(45(34)2)43-32-39(49)26-14-21-10-6-7-11-22(21)15-27(26)40(32)50;1-50-26(48-30-28(14(10-44)11-45)16-4-20(40)22(42)6-18(16)36(30)53)8-24-32(50)34-38(55-24)39-35(52(34)3)33-25(56-39)9-27(51(33)2)49-31-29(15(12-46)13-47)17-5-21(41)23(43)7-19(17)37(31)54;1-40-14(8-17-16-4-12(36)7-21(39)25(16)33(46)30(17)43)10-22-26(40)28-34(47-22)35-29(42(28)3)27-23(48-35)11-15(41(27)2)9-19-24-18(31(44)32(19)45)5-13(37)6-20(24)38;1-36-16(12-22-18-8-4-6-10-20(18)30(39)32(22)41)14-24-26(36)28-34(43-24)35-29(38(28)3)27-25(44-35)15-17(37(27)2)13-23-19-9-5-7-11-21(19)31(40)33(23)42;1-38-16(28-18(41-4)8-22(45-28)36-14(10-32)11-33)6-20-24(38)26-30(43-20)31-27(40(26)3)25-21(44-31)7-17(39(25)2)29-19(42-5)9-23(46-29)37-15(12-34)13-35;1-36-16(18-4-6-22(39-18)34-14(10-30)11-31)8-20-24(36)26-28(41-20)29-27(38(26)3)25-21(42-29)9-17(37(25)2)19-5-7-23(40-19)35-15(12-32)13-33;1-28-14(26-10(6-22)7-23)4-12-16(28)18-20(31-12)21-19(30(18)3)17-13(32-21)5-15(29(17)2)27-11(8-24)9-25;1-2(3,4)5;1-2/h4-23H,1-3H3;4-5,8-9,12-13,16-18,21-22,26-27H,6-7,10-11,14-15H2,1-3H3;4-9H,1-3H3;4-11H,1-3H3;4-15H,1-3H3;6-9H,1-5H3;4-9H,1-3H3;4-5H,1-3H3;1H3;1-2H3/b;;;17-8-,19-9-;22-12-,23-13-;;;;;.

Question 4

What are the key properties of 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[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;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane?

Accepted Answer

2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[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;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane has a molecular weight of 5475.16 g/mol, XLogP of 67.83, 22 rotatable bonds, 0 hydrogen bond donors, and 89 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[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;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane is sourced from PubChem (CID 165006358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[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;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane
PubChem CID	165006358
Molecular Formula	C287H170F11N49O20S20
Molecular Weight	5475.16 g/mol
Exact Mass	5469.80
IUPAC Name	2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[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;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane
SMILES	CC.CC(F)(F)F.COc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OC)n(C)c5c4n(C)c3c2n1C.Cn1c(-c2ccc(N=C(C#N)C#N)s2)cc2sc3c4sc5cc(-c6ccc(N=C(C#N)C#N)s6)n(C)c5c4n(C)c3c21.Cn1c(/C=C2\C(=O)C(=O)c3c(F)cc(F)cc32)cc2sc3c4sc5cc(/C=C6\C(=O)C(=O)c7cc(F)cc(F)c76)n(C)c5c4n(C)c3c21.Cn1c(/C=C2\C(=O)C(=O)c3ccccc32)cc2sc3c4sc5cc(/C=C6\C(=O)C(=O)c7ccccc76)n(C)c5c4n(C)c3c21.Cn1c(C=C2C(=O)c3cc4cc5ccccc5cc4cc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)n(C)c5c4n(C)c3c21.Cn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2sc3c4sc5cc(N=C6C(=O)C7CC8CCCCC8CC7C6=O)n(C)c5c4n(C)c3c21.Cn1c(N=C(C#N)C#N)cc2sc3c4sc5cc(N=C(C#N)C#N)n(C)c5c4n(C)c3c21.Cn1c(N=C2C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)cc2sc3c4sc5cc(N=C6C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)n(C)c5c4n(C)c3c21
InChI	InChI=1S/C51H29N3O4S2.C42H34N4O4S2.C39H15F4N9O2S2.C35H17F4N3O4S2.C35H21N3O4S2.C31H19N9O2S4.C29H15N9S4.C21H11N9S2.C2H3F3.C2H6/c1-52-32(20-38-46(55)34-16-28-12-24-8-4-5-9-25(24)13-29(28)17-35(34)47(38)56)22-40-42(52)44-50(59-40)51-45(54(44)3)43-41(60-51)23-33(53(43)2)21-39-48(57)36-18-30-14-26-10-6-7-11-27(26)15-31(30)19-37(36)49(39)58;1-44-23(16-28-37(47)24-12-19-8-4-5-9-20(19)13-25(24)38(28)48)17-29-33(44)35-41(51-29)42-36(46(35)3)34-30(52-42)18-31(45(34)2)43-32-39(49)26-14-21-10-6-7-11-22(21)15-27(26)40(32)50;1-50-26(48-30-28(14(10-44)11-45)16-4-20(40)22(42)6-18(16)36(30)53)8-24-32(50)34-38(55-24)39-35(52(34)3)33-25(56-39)9-27(51(33)2)49-31-29(15(12-46)13-47)17-5-21(41)23(43)7-19(17)37(31)54;1-40-14(8-17-16-4-12(36)7-21(39)25(16)33(46)30(17)43)10-22-26(40)28-34(47-22)35-29(42(28)3)27-23(48-35)11-15(41(27)2)9-19-24-18(31(44)32(19)45)5-13(37)6-20(24)38;1-36-16(12-22-18-8-4-6-10-20(18)30(39)32(22)41)14-24-26(36)28-34(43-24)35-29(38(28)3)27-25(44-35)15-17(37(27)2)13-23-19-9-5-7-11-21(19)31(40)33(23)42;1-38-16(28-18(41-4)8-22(45-28)36-14(10-32)11-33)6-20-24(38)26-30(43-20)31-27(40(26)3)25-21(44-31)7-17(39(25)2)29-19(42-5)9-23(46-29)37-15(12-34)13-35;1-36-16(18-4-6-22(39-18)34-14(10-30)11-31)8-20-24(36)26-28(41-20)29-27(38(26)3)25-21(42-29)9-17(37(25)2)19-5-7-23(40-19)35-15(12-32)13-33;1-28-14(26-10(6-22)7-23)4-12-16(28)18-20(31-12)21-19(30(18)3)17-13(32-21)5-15(29(17)2)27-11(8-24)9-25;1-2(3,4)5;1-2/h4-23H,1-3H3;4-5,8-9,12-13,16-18,21-22,26-27H,6-7,10-11,14-15H2,1-3H3;4-9H,1-3H3;4-11H,1-3H3;4-15H,1-3H3;6-9H,1-5H3;4-9H,1-3H3;4-5H,1-3H3;1H3;1-2H3/b;;;17-8-,19-9-;22-12-,23-13-;;;;;
InChIKey	KTNZJDDIDRSUIC-BIPVOEIOSA-N
XLogP	67.83
TPSA	935.92 Å²
H-Bond Donors
H-Bond Acceptors	89
Rotatable Bonds	22
Heavy Atoms	387
Complexity	—

Rule	Value
MW ≤ 500	5475.16
LogP ≤ 5	67.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	89

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions