Question 1

What is the IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;bis(1,1,1-trifluoroethane)?

Accepted Answer

The IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;bis(1,1,1-trifluoroethane) (CID 165024357) is N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;bis(1,1,1-trifluoroethane).

Question 2

What is the SMILES notation for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;bis(1,1,1-trifluoroethane)?

Accepted Answer

The canonical SMILES for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.Cn1c2c3sc(/C=C4\C(=O)C(=O)c5c(F)cc(F)cc54)cc3sc2c2sc3cc(/C=C4\C(=O)C(=O)c5cc(F)cc(F)c54)sc3c21.Cn1c2c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc3sc2c2sc3cc(/C=C4\C(=O)C(=O)c5ccccc54)sc3c21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5sc6cc(N=C7C(=O)c8cc(F)c(F)cc8/C7=C(/C#N)[N+]#[C-])sc6c5n(C)c4c3s2)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5sc6cc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])sc6c5n(C)c4c3s2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3sc4c5sc6cc(-c7sc(N=C(C#N)[N+]#[C-])cc7OC)sc6c5n(C)c4c3s2)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3sc4c5sc6cc(-c7sc(N=C(C#N)[N+]#[C-])cc7OCCC)sc6c5n(C)c4c3s2)s1.[C-]#[N+]C(C#N)=Nc1cc2sc3c4sc5cc(N=C(C#N)[N+]#[C-])sc5c4n(C)c3c2s1.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3sc4c5sc6cc(-c7ccc(N=C(C#N)[N+]#[C-])s7)sc6c5n(C)c4c3s2)s1.

Question 3

What is the InChIKey of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;bis(1,1,1-trifluoroethane)?

Accepted Answer

The InChIKey is LQLLKOHKXVWUDJ-JHWHBFPLSA-N. The full InChI is InChI=1S/C37H9F4N7O2S4.C37H13N7O2S4.C33H11F4NO4S4.C33H21N7O2S6.C33H15NO4S4.C29H13N7O2S6.C27H9N7S6.C19H5N7S4.2C2H3F3.2C2H6/c1-44-20(10-42)26-12-4-16(38)18(40)6-14(12)32(49)28(26)46-24-8-22-34(53-24)30-36(51-22)37-31(48(30)3)35-23(52-37)9-25(54-35)47-29-27(21(11-43)45-2)13-5-17(39)19(41)7-15(13)33(29)50;1-40-20(14-38)26-16-8-4-6-10-18(16)32(45)28(26)42-24-12-22-34(49-24)30-36(47-22)37-31(44(30)3)35-23(48-37)13-25(50-35)43-29-27(21(15-39)41-2)17-9-5-7-11-19(17)33(29)46;1-38-24-30-20(8-12(43-30)6-15-14-2-10(34)5-19(37)23(14)29(42)26(15)39)45-32(24)33-25(38)31-21(46-33)9-13(44-31)7-17-22-16(27(40)28(17)41)3-11(35)4-18(22)36;1-6-8-41-16-10-24(38-22(14-34)36-3)47-28(16)18-12-20-30(43-18)26-32(45-20)33-27(40(26)5)31-21(46-33)13-19(44-31)29-17(42-9-7-2)11-25(48-29)39-23(15-35)37-4;1-34-24-30-22(12-14(39-30)10-20-16-6-2-4-8-18(16)26(35)28(20)37)41-32(24)33-25(34)31-23(42-33)13-15(40-31)11-21-17-7-3-5-9-19(17)27(36)29(21)38;1-32-18(10-30)34-20-6-12(37-4)24(43-20)14-8-16-26(39-14)22-28(41-16)29-23(36(22)3)27-17(42-29)9-15(40-27)25-13(38-5)7-21(44-25)35-19(11-31)33-2;1-30-18(10-28)32-20-6-4-12(35-20)14-8-16-24(37-14)22-26(39-16)27-23(34(22)3)25-17(40-27)9-15(38-25)13-5-7-21(36-13)33-19(11-29)31-2;1-22-10(6-20)24-12-4-8-16(29-12)14-18(27-8)19-15(26(14)3)17-9(28-19)5-13(30-17)25-11(7-21)23-2;2*1-2(3,4)5;2*1-2/h4-9H,3H3;4-13H,3H3;2-9H,1H3;10-13H,6-9H2,1-2,5H3;2-13H,1H3;6-9H,3-5H3;4-9H,3H3;4-5H,3H3;2*1H3;2*1-2H3/b26-20+,27-21?,46-28?,47-29?;26-20+,27-21?,42-28?,43-29?;15-6-,17-7-;;20-10-,21-11-;;;;;;;.

Question 4

What are the key properties of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;bis(1,1,1-trifluoroethane)?

Accepted Answer

N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;bis(1,1,1-trifluoroethane) has a molecular weight of 5546.54 g/mol, XLogP of 82.84, 30 rotatable bonds, 0 hydrogen bond donors, and 86 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-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 165024357), 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-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;bis(1,1,1-trifluoroethane)
PubChem CID	165024357
Molecular Formula	C256H114F14N44O16S38
Molecular Weight	5546.54 g/mol
Exact Mass	5539.86
IUPAC Name	N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;bis(1,1,1-trifluoroethane)
SMILES	CC.CC.CC(F)(F)F.CC(F)(F)F.Cn1c2c3sc(/C=C4\C(=O)C(=O)c5c(F)cc(F)cc54)cc3sc2c2sc3cc(/C=C4\C(=O)C(=O)c5cc(F)cc(F)c54)sc3c21.Cn1c2c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc3sc2c2sc3cc(/C=C4\C(=O)C(=O)c5ccccc54)sc3c21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5sc6cc(N=C7C(=O)c8cc(F)c(F)cc8/C7=C(/C#N)[N+]#[C-])sc6c5n(C)c4c3s2)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5sc6cc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])sc6c5n(C)c4c3s2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3sc4c5sc6cc(-c7sc(N=C(C#N)[N+]#[C-])cc7OC)sc6c5n(C)c4c3s2)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3sc4c5sc6cc(-c7sc(N=C(C#N)[N+]#[C-])cc7OCCC)sc6c5n(C)c4c3s2)s1.[C-]#[N+]C(C#N)=Nc1cc2sc3c4sc5cc(N=C(C#N)[N+]#[C-])sc5c4n(C)c3c2s1.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3sc4c5sc6cc(-c7ccc(N=C(C#N)[N+]#[C-])s7)sc6c5n(C)c4c3s2)s1
InChI	InChI=1S/C37H9F4N7O2S4.C37H13N7O2S4.C33H11F4NO4S4.C33H21N7O2S6.C33H15NO4S4.C29H13N7O2S6.C27H9N7S6.C19H5N7S4.2C2H3F3.2C2H6/c1-44-20(10-42)26-12-4-16(38)18(40)6-14(12)32(49)28(26)46-24-8-22-34(53-24)30-36(51-22)37-31(48(30)3)35-23(52-37)9-25(54-35)47-29-27(21(11-43)45-2)13-5-17(39)19(41)7-15(13)33(29)50;1-40-20(14-38)26-16-8-4-6-10-18(16)32(45)28(26)42-24-12-22-34(49-24)30-36(47-22)37-31(44(30)3)35-23(48-37)13-25(50-35)43-29-27(21(15-39)41-2)17-9-5-7-11-19(17)33(29)46;1-38-24-30-20(8-12(43-30)6-15-14-2-10(34)5-19(37)23(14)29(42)26(15)39)45-32(24)33-25(38)31-21(46-33)9-13(44-31)7-17-22-16(27(40)28(17)41)3-11(35)4-18(22)36;1-6-8-41-16-10-24(38-22(14-34)36-3)47-28(16)18-12-20-30(43-18)26-32(45-20)33-27(40(26)5)31-21(46-33)13-19(44-31)29-17(42-9-7-2)11-25(48-29)39-23(15-35)37-4;1-34-24-30-22(12-14(39-30)10-20-16-6-2-4-8-18(16)26(35)28(20)37)41-32(24)33-25(34)31-23(42-33)13-15(40-31)11-21-17-7-3-5-9-19(17)27(36)29(21)38;1-32-18(10-30)34-20-6-12(37-4)24(43-20)14-8-16-26(39-14)22-28(41-16)29-23(36(22)3)27-17(42-29)9-15(40-27)25-13(38-5)7-21(44-25)35-19(11-31)33-2;1-30-18(10-28)32-20-6-4-12(35-20)14-8-16-24(37-14)22-26(39-16)27-23(34(22)3)25-17(40-27)9-15(38-25)13-5-7-21(36-13)33-19(11-29)31-2;1-22-10(6-20)24-12-4-8-16(29-12)14-18(27-8)19-15(26(14)3)17-9(28-19)5-13(30-17)25-11(7-21)23-2;21-2(3,4)5;21-2/h4-9H,3H3;4-13H,3H3;2-9H,1H3;10-13H,6-9H2,1-2,5H3;2-13H,1H3;6-9H,3-5H3;4-9H,3H3;4-5H,3H3;21H3;21-2H3/b26-20+,27-21?,46-28?,47-29?;26-20+,27-21?,42-28?,43-29?;15-6-,17-7-;;20-10-,21-11-;;;;;;;
InChIKey	LQLLKOHKXVWUDJ-JHWHBFPLSA-N
XLogP	82.84
TPSA	767.32 Å²
H-Bond Donors
H-Bond Acceptors	86
Rotatable Bonds	30
Heavy Atoms	368
Complexity	—

Rule	Value
MW ≤ 500	5546.54
LogP ≤ 5	82.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	86

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions