Question 1

What is the IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-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]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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;2-[[14-[(1,3-dioxoinden-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]indene-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;tris(1,1,1-trifluoroethane)?

Accepted Answer

The IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-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]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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;2-[[14-[(1,3-dioxoinden-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]indene-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;tris(1,1,1-trifluoroethane) (CID 164956094) is N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-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]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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;2-[[14-[(1,3-dioxoinden-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]indene-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;tris(1,1,1-trifluoroethane).

Question 2

What is the SMILES notation for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-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]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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;2-[[14-[(1,3-dioxoinden-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]indene-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;tris(1,1,1-trifluoroethane)?

Accepted Answer

The canonical SMILES for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-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]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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;2-[[14-[(1,3-dioxoinden-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]indene-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;tris(1,1,1-trifluoroethane) is CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.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)c3ccccc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7ccccc7C6=O)n(C)c5c4n(C)c3c21.Cn1c(N=C2C(=O)C3CCCCC3C2=O)cc2sc3c4sc5cc(N=C6C(=O)C7CCCCC7C6=O)n(C)c5c4n(C)c3c21.Cn1c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2c2sc3c4sc(/C=C5\C(=O)C(=O)c6ccccc65)cc4n(C)c3c21.Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c4sc(C=C5C(=O)c6ccccc6C5=O)cc4n(C)c3c21.Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c4sc(N=C5C(=O)C6CCCCC6C5=O)cc4n(C)c3c21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2sc4c5sc(N=C6C(=O)c7ccccc7/C6=C(/C#N)[N+]#[C-])cc5n(C)c4c2n3C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3c(s2)c2sc4c5sc(-c6sc(N=C(C#N)[N+]#[C-])cc6OCCC)cc5n(C)c4c2n3C)s1.

Question 3

What is the InChIKey of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-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]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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;2-[[14-[(1,3-dioxoinden-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]indene-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;tris(1,1,1-trifluoroethane)?

Accepted Answer

The InChIKey is JMHHRERONFWQAU-CGXRDMHYSA-N. The full InChI is InChI=1S/C38H16N8O2S3.2C35H21N3O4S2.C34H24N8O2S5.2C34H18N2O4S3.C33H31N5O4S2.C33H23N3O4S3.3C2H3F3.3C2H6/c1-41-21(15-39)27-17-9-5-7-11-19(17)33(47)29(27)43-25-13-23-35(49-25)37-31(45(23)3)32-38(51-37)36-24(46(32)4)14-26(50-36)44-30-28(22(16-40)42-2)18-10-6-8-12-20(18)34(30)48;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;1-36-16(12-22-30(39)18-8-4-5-9-19(18)31(22)40)14-24-26(36)28-34(43-24)35-29(38(28)3)27-25(44-35)15-17(37(27)2)13-23-32(41)20-10-6-7-11-21(20)33(23)42;1-7-9-43-19-13-25(39-23(15-35)37-3)47-31(19)21-11-17-29(45-21)33-27(41(17)5)28-34(49-33)30-18(42(28)6)12-22(46-30)32-20(44-10-8-2)14-26(48-32)40-24(16-36)38-4;1-35-23-13-15(11-21-17-7-3-5-9-19(17)27(37)29(21)39)41-31(23)33-25(35)26-34(43-33)32-24(36(26)2)14-16(42-32)12-22-18-8-4-6-10-20(18)28(38)30(22)40;1-35-23-13-15(11-21-27(37)17-7-3-4-8-18(17)28(21)38)41-31(23)33-25(35)26-34(43-33)32-24(36(26)2)14-16(42-32)12-22-29(39)19-9-5-6-10-20(19)30(22)40;1-36-20(34-22-28(39)14-8-4-5-9-15(14)29(22)40)12-18-24(36)26-32(43-18)33-27(38(26)3)25-19(44-33)13-21(37(25)2)35-23-30(41)16-10-6-7-11-17(16)31(23)42;1-35-20-12-14(11-19-26(37)15-7-3-4-8-16(15)27(19)38)41-30(20)32-24(35)25-33(43-32)31-21(36(25)2)13-22(42-31)34-23-28(39)17-9-5-6-10-18(17)29(23)40;3*1-2(3,4)5;3*1-2/h5-14H,3-4H3;2*4-15H,1-3H3;11-14H,7-10H2,1-2,5-6H3;2*3-14H,1-2H3;12-17H,4-11H2,1-3H3;3-4,7-8,11-13,17-18H,5-6,9-10H2,1-2H3;3*1H3;3*1-2H3/b27-21+,28-22?,43-29?,44-30?;22-12-,23-13-;;;21-11-,22-12-;;;;;;;;;.

Question 4

What are the key properties of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-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]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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;2-[[14-[(1,3-dioxoinden-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]indene-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;tris(1,1,1-trifluoroethane)?

Accepted Answer

N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-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]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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;2-[[14-[(1,3-dioxoinden-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]indene-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;tris(1,1,1-trifluoroethane) has a molecular weight of 5492.49 g/mol, XLogP of 72.76, 24 rotatable bonds, 0 hydrogen bond donors, and 81 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-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]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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;2-[[14-[(1,3-dioxoinden-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]indene-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;tris(1,1,1-trifluoroethane) is sourced from PubChem (CID 164956094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-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]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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;2-[[14-[(1,3-dioxoinden-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]indene-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;tris(1,1,1-trifluoroethane)
PubChem CID	164956094
Molecular Formula	C288H199F9N34O28S23
Molecular Weight	5492.49 g/mol
Exact Mass	5486.86
IUPAC Name	N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-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]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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-1,3-dione;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[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;2-[[14-[(1,3-dioxoinden-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]indene-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;tris(1,1,1-trifluoroethane)
SMILES	CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.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)c3ccccc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7ccccc7C6=O)n(C)c5c4n(C)c3c21.Cn1c(N=C2C(=O)C3CCCCC3C2=O)cc2sc3c4sc5cc(N=C6C(=O)C7CCCCC7C6=O)n(C)c5c4n(C)c3c21.Cn1c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2c2sc3c4sc(/C=C5\C(=O)C(=O)c6ccccc65)cc4n(C)c3c21.Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c4sc(C=C5C(=O)c6ccccc6C5=O)cc4n(C)c3c21.Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c4sc(N=C5C(=O)C6CCCCC6C5=O)cc4n(C)c3c21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2sc4c5sc(N=C6C(=O)c7ccccc7/C6=C(/C#N)[N+]#[C-])cc5n(C)c4c2n3C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3c(s2)c2sc4c5sc(-c6sc(N=C(C#N)[N+]#[C-])cc6OCCC)cc5n(C)c4c2n3C)s1
InChI	InChI=1S/C38H16N8O2S3.2C35H21N3O4S2.C34H24N8O2S5.2C34H18N2O4S3.C33H31N5O4S2.C33H23N3O4S3.3C2H3F3.3C2H6/c1-41-21(15-39)27-17-9-5-7-11-19(17)33(47)29(27)43-25-13-23-35(49-25)37-31(45(23)3)32-38(51-37)36-24(46(32)4)14-26(50-36)44-30-28(22(16-40)42-2)18-10-6-8-12-20(18)34(30)48;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;1-36-16(12-22-30(39)18-8-4-5-9-19(18)31(22)40)14-24-26(36)28-34(43-24)35-29(38(28)3)27-25(44-35)15-17(37(27)2)13-23-32(41)20-10-6-7-11-21(20)33(23)42;1-7-9-43-19-13-25(39-23(15-35)37-3)47-31(19)21-11-17-29(45-21)33-27(41(17)5)28-34(49-33)30-18(42(28)6)12-22(46-30)32-20(44-10-8-2)14-26(48-32)40-24(16-36)38-4;1-35-23-13-15(11-21-17-7-3-5-9-19(17)27(37)29(21)39)41-31(23)33-25(35)26-34(43-33)32-24(36(26)2)14-16(42-32)12-22-18-8-4-6-10-20(18)28(38)30(22)40;1-35-23-13-15(11-21-27(37)17-7-3-4-8-18(17)28(21)38)41-31(23)33-25(35)26-34(43-33)32-24(36(26)2)14-16(42-32)12-22-29(39)19-9-5-6-10-20(19)30(22)40;1-36-20(34-22-28(39)14-8-4-5-9-15(14)29(22)40)12-18-24(36)26-32(43-18)33-27(38(26)3)25-19(44-33)13-21(37(25)2)35-23-30(41)16-10-6-7-11-17(16)31(23)42;1-35-20-12-14(11-19-26(37)15-7-3-4-8-16(15)27(19)38)41-30(20)32-24(35)25-33(43-32)31-21(36(25)2)13-22(42-31)34-23-28(39)17-9-5-6-10-18(17)29(23)40;31-2(3,4)5;31-2/h5-14H,3-4H3;24-15H,1-3H3;11-14H,7-10H2,1-2,5-6H3;23-14H,1-2H3;12-17H,4-11H2,1-3H3;3-4,7-8,11-13,17-18H,5-6,9-10H2,1-2H3;31H3;31-2H3/b27-21+,28-22?,43-29?,44-30?;22-12-,23-13-;;;21-11-,22-12-;;;;;;;;;
InChIKey	JMHHRERONFWQAU-CGXRDMHYSA-N
XLogP	72.76
TPSA	755.07 Å²
H-Bond Donors
H-Bond Acceptors	81
Rotatable Bonds	24
Heavy Atoms	382
Complexity	—

Rule	Value
MW ≤ 500	5492.49
LogP ≤ 5	72.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	81

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions