Question 1

What is the IUPAC name of N-[5-[16-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

Accepted Answer

The IUPAC name of N-[5-[16-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (CID 164968191) is N-[5-[16-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

Question 2

What is the SMILES notation for N-[5-[16-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

Accepted Answer

The canonical SMILES for N-[5-[16-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2nc(N=C3C(=O)C4CCCCC4C3=O)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)C4CCCCC4C2=O)nc1OC3(C)C.[C-]#[N+]C(=Nc1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OC)nc2OC4(C)C)s1)[N+]#[C-].[C-]#[N+]C(=Nc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)nc2OC4(C)C)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])nc2OC4(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1ccc(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3ccc(N=C(C#N)[N+]#[C-])s3)nc2OC4(C)C)s1.[C-]#[N+]C([N+]#[C-])=C1SC(=Nc2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)nc2OC4(C)C)C(=O)N1CC.

Question 3

What is the InChIKey of N-[5-[16-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

Accepted Answer

The InChIKey is YWLRWPSSDACPLV-NBPGVQRJSA-N. The full InChI is InChI=1S/C42H22N8O4S2.C38H30N8O4S4.C36H34N4O6S2.C34H24N10O4S4.C34H22N8O4S4.C32H18N8O2S4.2C2H3F3.2C2H6/c1-41(2)25-15-24-26(16-23(25)35-37(53-41)49-39(55-35)47-31-29(27(17-43)45-5)19-11-7-9-13-21(19)33(31)51)42(3,4)54-38-36(24)56-40(50-38)48-32-30(28(18-44)46-6)20-12-8-10-14-22(20)34(32)52;1-9-11-47-24-15-26(43-19(17-39)18-40)51-30(24)34-45-32-28(53-34)20-13-23-21(14-22(20)37(3,4)49-32)29-33(50-38(23,5)6)46-35(54-29)31-25(48-12-10-2)16-27(52-31)44-36(41-7)42-8;1-35(2)21-13-20-22(14-19(21)29-31(45-35)39-33(47-29)37-23-25(41)15-9-5-6-10-16(15)26(23)42)36(3,4)46-32-30(20)48-34(40-32)38-24-27(43)17-11-7-8-12-18(17)28(24)44;1-9-43-27(45)25(51-29(43)15(13-35)14-36)41-31-39-23-20(49-31)16-11-19-17(12-18(16)33(3,4)47-23)21-24(48-34(19,5)6)40-32(50-21)42-26-28(46)44(10-2)30(52-26)22(37-7)38-8;1-33(2)18-10-17-19(9-16(18)24-28(45-33)41-30(49-24)26-20(43-7)11-22(47-26)39-15(13-35)14-36)34(3,4)46-29-25(17)50-31(42-29)27-21(44-8)12-23(48-27)40-32(37-5)38-6;1-31(2)17-11-16-18(12-15(17)25-27(41-31)39-29(45-25)19-7-9-23(43-19)37-21(13-33)35-5)32(3,4)42-28-26(16)46-30(40-28)20-8-10-24(44-20)38-22(14-34)36-6;2*1-2(3,4)5;2*1-2/h7-16H,1-4H3;13-16H,9-12H2,1-6H3;13-18H,5-12H2,1-4H3;11-12H,9-10H2,1-6H3;9-12H,1-4,7-8H3;7-12H,1-4H3;2*1H3;2*1-2H3/b29-27+,30-28?,47-31?,48-32?;;;;;;;;;.

Question 4

What are the key properties of N-[5-[16-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

Accepted Answer

N-[5-[16-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 4643.43 g/mol, XLogP of 59.91, 28 rotatable bonds, 0 hydrogen bond donors, and 78 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for N-[5-[16-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164968191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	N-[5-[16-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
PubChem CID	164968191
Molecular Formula	C224H168F6N46O24S20
Molecular Weight	4643.43 g/mol
Exact Mass	4638.77
IUPAC Name	N-[5-[16-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
SMILES	CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2nc(N=C3C(=O)C4CCCCC4C3=O)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)C4CCCCC4C2=O)nc1OC3(C)C.[C-]#[N+]C(=Nc1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OC)nc2OC4(C)C)s1)[N+]#[C-].[C-]#[N+]C(=Nc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)nc2OC4(C)C)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])nc2OC4(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1ccc(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3ccc(N=C(C#N)[N+]#[C-])s3)nc2OC4(C)C)s1.[C-]#[N+]C([N+]#[C-])=C1SC(=Nc2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)nc2OC4(C)C)C(=O)N1CC
InChI	InChI=1S/C42H22N8O4S2.C38H30N8O4S4.C36H34N4O6S2.C34H24N10O4S4.C34H22N8O4S4.C32H18N8O2S4.2C2H3F3.2C2H6/c1-41(2)25-15-24-26(16-23(25)35-37(53-41)49-39(55-35)47-31-29(27(17-43)45-5)19-11-7-9-13-21(19)33(31)51)42(3,4)54-38-36(24)56-40(50-38)48-32-30(28(18-44)46-6)20-12-8-10-14-22(20)34(32)52;1-9-11-47-24-15-26(43-19(17-39)18-40)51-30(24)34-45-32-28(53-34)20-13-23-21(14-22(20)37(3,4)49-32)29-33(50-38(23,5)6)46-35(54-29)31-25(48-12-10-2)16-27(52-31)44-36(41-7)42-8;1-35(2)21-13-20-22(14-19(21)29-31(45-35)39-33(47-29)37-23-25(41)15-9-5-6-10-16(15)26(23)42)36(3,4)46-32-30(20)48-34(40-32)38-24-27(43)17-11-7-8-12-18(17)28(24)44;1-9-43-27(45)25(51-29(43)15(13-35)14-36)41-31-39-23-20(49-31)16-11-19-17(12-18(16)33(3,4)47-23)21-24(48-34(19,5)6)40-32(50-21)42-26-28(46)44(10-2)30(52-26)22(37-7)38-8;1-33(2)18-10-17-19(9-16(18)24-28(45-33)41-30(49-24)26-20(43-7)11-22(47-26)39-15(13-35)14-36)34(3,4)46-29-25(17)50-31(42-29)27-21(44-8)12-23(48-27)40-32(37-5)38-6;1-31(2)17-11-16-18(12-15(17)25-27(41-31)39-29(45-25)19-7-9-23(43-19)37-21(13-33)35-5)32(3,4)42-28-26(16)46-30(40-28)20-8-10-24(44-20)38-22(14-34)36-6;21-2(3,4)5;21-2/h7-16H,1-4H3;13-16H,9-12H2,1-6H3;13-18H,5-12H2,1-4H3;11-12H,9-10H2,1-6H3;9-12H,1-4,7-8H3;7-12H,1-4H3;21H3;21-2H3/b29-27+,30-28?,47-31?,48-32?;;;;;;;;;
InChIKey	YWLRWPSSDACPLV-NBPGVQRJSA-N
XLogP	59.91
TPSA	875.22 Å²
H-Bond Donors
H-Bond Acceptors	78
Rotatable Bonds	28
Heavy Atoms	320
Complexity	—

Rule	Value
MW ≤ 500	4643.43
LogP ≤ 5	59.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	78

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions