Question 1

What is the IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-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]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(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;(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;bis(1,1,1-trifluoroethane)?

Accepted Answer

The IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-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]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(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;(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;bis(1,1,1-trifluoroethane) (CID 164948439) is N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-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]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(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;(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;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]-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]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(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;(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;bis(1,1,1-trifluoroethane)?

Accepted Answer

The canonical SMILES for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-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]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(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;(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;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.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)c3cc4cc(F)c(F)cc4cc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)n(C)c5c4n(C)c3c21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5sc6cc(N=C7C(=O)c8cc(F)c(F)cc8/C7=C(/C#N)[N+]#[C-])n(C)c6c5n(C)c4c3n2C)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5sc6cc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])n(C)c6c5n(C)c4c3n2C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3sc4c5sc6cc(-c7sc(N=C(C#N)[N+]#[C-])cc7OC)n(C)c6c5n(C)c4c3n2C)s1.[C-]#[N+]C(C#N)=Nc1cc2sc3c4sc5cc(N=C(C#N)[N+]#[C-])n(C)c5c4n(C)c3c2n1C.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3sc4c5sc6cc(-c7ccc(N=C(C#N)[N+]#[C-])s7)n(C)c6c5n(C)c4c3n2C)s1.

Question 3

What is the InChIKey of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-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]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(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;(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;bis(1,1,1-trifluoroethane)?

Accepted Answer

The InChIKey is AETYBPAACARTNK-VAPUKCFRSA-N. The full InChI is InChI=1S/C43H21F4N3O4S2.C39H15F4N9O2S2.C39H19N9O2S2.C35H17F4N3O4S2.C35H21N3O4S2.C31H19N9O2S4.C29H15N9S4.C21H11N9S2.2C2H3F3.2C2H6/c1-48-20(12-26-38(51)22-4-16-8-28(44)29(45)9-17(16)5-23(22)39(26)52)14-32-34(48)36-42(55-32)43-37(50(36)3)35-33(56-43)15-21(49(35)2)13-27-40(53)24-6-18-10-30(46)31(47)11-19(18)7-25(24)41(27)54;1-46-22(12-44)28-14-6-18(40)20(42)8-16(14)36(53)30(28)48-26-10-24-32(50(26)3)34-38(55-24)39-35(52(34)5)33-25(56-39)11-27(51(33)4)49-31-29(23(13-45)47-2)15-7-19(41)21(43)9-17(15)37(31)54;1-42-22(16-40)28-18-10-6-8-12-20(18)36(49)30(28)44-26-14-24-32(46(26)3)34-38(51-24)39-35(48(34)5)33-25(52-39)15-27(47(33)4)45-31-29(23(17-41)43-2)19-11-7-9-13-21(19)37(31)50;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;1-34-20(12-32)36-22-10-16(41-6)28(45-22)14-8-18-24(38(14)3)26-30(43-18)31-27(40(26)5)25-19(44-31)9-15(39(25)4)29-17(42-7)11-23(46-29)37-21(13-33)35-2;1-32-20(12-30)34-22-8-6-16(39-22)14-10-18-24(36(14)3)26-28(41-18)29-27(38(26)5)25-19(42-29)11-15(37(25)4)17-7-9-23(40-17)35-21(13-31)33-2;1-24-12(8-22)26-14-6-10-16(28(14)3)18-20(31-10)21-19(30(18)5)17-11(32-21)7-15(29(17)4)27-13(9-23)25-2;2*1-2(3,4)5;2*1-2/h4-15H,1-3H3;6-11H,3-5H3;6-15H,3-5H3;4-11H,1-3H3;4-15H,1-3H3;8-11H,3-7H3;6-11H,3-5H3;6-7H,3-5H3;2*1H3;2*1-2H3/b;28-22+,29-23?,48-30?,49-31?;28-22+,29-23?,44-30?,45-31?;17-8-,19-9-;22-12-,23-13-;;;;;;;.

Question 4

What are the key properties of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-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]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(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;(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;bis(1,1,1-trifluoroethane)?

Accepted Answer

N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-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]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(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;(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;bis(1,1,1-trifluoroethane) has a molecular weight of 5547.99 g/mol, XLogP of 71.08, 22 rotatable bonds, 0 hydrogen bond donors, and 82 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]-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]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(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;(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;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164948439), 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]-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]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(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;(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;bis(1,1,1-trifluoroethane)
PubChem CID	164948439
Molecular Formula	C280H156F18N54O18S20
Molecular Weight	5547.99 g/mol
Exact Mass	5542.71
IUPAC Name	N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-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]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]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]-1-isocyanomethanimidoyl cyanide;N-[14-[[cyano(isocyano)methylidene]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]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(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;(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;bis(1,1,1-trifluoroethane)
SMILES	CC.CC.CC(F)(F)F.CC(F)(F)F.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)c3cc4cc(F)c(F)cc4cc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)n(C)c5c4n(C)c3c21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5sc6cc(N=C7C(=O)c8cc(F)c(F)cc8/C7=C(/C#N)[N+]#[C-])n(C)c6c5n(C)c4c3n2C)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c5sc6cc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])n(C)c6c5n(C)c4c3n2C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3sc4c5sc6cc(-c7sc(N=C(C#N)[N+]#[C-])cc7OC)n(C)c6c5n(C)c4c3n2C)s1.[C-]#[N+]C(C#N)=Nc1cc2sc3c4sc5cc(N=C(C#N)[N+]#[C-])n(C)c5c4n(C)c3c2n1C.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3sc4c5sc6cc(-c7ccc(N=C(C#N)[N+]#[C-])s7)n(C)c6c5n(C)c4c3n2C)s1
InChI	InChI=1S/C43H21F4N3O4S2.C39H15F4N9O2S2.C39H19N9O2S2.C35H17F4N3O4S2.C35H21N3O4S2.C31H19N9O2S4.C29H15N9S4.C21H11N9S2.2C2H3F3.2C2H6/c1-48-20(12-26-38(51)22-4-16-8-28(44)29(45)9-17(16)5-23(22)39(26)52)14-32-34(48)36-42(55-32)43-37(50(36)3)35-33(56-43)15-21(49(35)2)13-27-40(53)24-6-18-10-30(46)31(47)11-19(18)7-25(24)41(27)54;1-46-22(12-44)28-14-6-18(40)20(42)8-16(14)36(53)30(28)48-26-10-24-32(50(26)3)34-38(55-24)39-35(52(34)5)33-25(56-39)11-27(51(33)4)49-31-29(23(13-45)47-2)15-7-19(41)21(43)9-17(15)37(31)54;1-42-22(16-40)28-18-10-6-8-12-20(18)36(49)30(28)44-26-14-24-32(46(26)3)34-38(51-24)39-35(48(34)5)33-25(52-39)15-27(47(33)4)45-31-29(23(17-41)43-2)19-11-7-9-13-21(19)37(31)50;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;1-34-20(12-32)36-22-10-16(41-6)28(45-22)14-8-18-24(38(14)3)26-30(43-18)31-27(40(26)5)25-19(44-31)9-15(39(25)4)29-17(42-7)11-23(46-29)37-21(13-33)35-2;1-32-20(12-30)34-22-8-6-16(39-22)14-10-18-24(36(14)3)26-28(41-18)29-27(38(26)5)25-19(42-29)11-15(37(25)4)17-7-9-23(40-17)35-21(13-31)33-2;1-24-12(8-22)26-14-6-10-16(28(14)3)18-20(31-10)21-19(30(18)5)17-11(32-21)7-15(29(17)4)27-13(9-23)25-2;21-2(3,4)5;21-2/h4-15H,1-3H3;6-11H,3-5H3;6-15H,3-5H3;4-11H,1-3H3;4-15H,1-3H3;8-11H,3-7H3;6-11H,3-5H3;6-7H,3-5H3;21H3;21-2H3/b;28-22+,29-23?,48-30?,49-31?;28-22+,29-23?,44-30?,45-31?;17-8-,19-9-;22-12-,23-13-;;;;;;;
InChIKey	AETYBPAACARTNK-VAPUKCFRSA-N
XLogP	71.08
TPSA	815.00 Å²
H-Bond Donors
H-Bond Acceptors	82
Rotatable Bonds	22
Heavy Atoms	390
Complexity	—

Rule	Value
MW ≤ 500	5547.99
LogP ≤ 5	71.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	82

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions