Question 1

What is the IUPAC name of (2E)-2-[5-[[6-[[(2Z)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;1,1,1-trifluoroethane?

Accepted Answer

The IUPAC name of (2E)-2-[5-[[6-[[(2Z)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;1,1,1-trifluoroethane (CID 164964394) is (2E)-2-[5-[[6-[[(2Z)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;1,1,1-trifluoroethane.

Question 2

What is the SMILES notation for (2E)-2-[5-[[6-[[(2Z)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;1,1,1-trifluoroethane?

Accepted Answer

The canonical SMILES for (2E)-2-[5-[[6-[[(2Z)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;1,1,1-trifluoroethane is CC.CC(F)(F)F.CC1(C)C2=C(c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc31)C(C)(C)c1c2sc2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12.CC1(C)C2=C(c3sc(C=C4C(=O)c5cc6cc7ccccc7cc6cc5C4=O)cc31)C(C)(C)c1c2sc2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc12.CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)C1=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OCCC)sc4c3C1(C)C)C2(C)C.CCN1C(=O)C(=Nc2cc3c(s2)C2=C(c4sc5cc(N=C6SC(=S)N(CC)C6=O)sc5c4C2(C)C)C3(C)C)SC1=S.COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)C1=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OC)sc4c3C1(C)C)C2(C)C.[C-]#[N+]/C(C#N)=C1\SC(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)c3cc(N=C4S/C(=C(\C#N)[N+]#[C-])N(CC)C4=O)sc32)C(=O)N1CC.[C-]#[N+]C1=C(C)C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)c3cc(N=C4C(=O)N(C)C(=O)C(C#N)=C4C)sc32)C(=O)N(C)C1=O.

Question 3

What is the InChIKey of (2E)-2-[5-[[6-[[(2Z)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;1,1,1-trifluoroethane?

Accepted Answer

The InChIKey is CGVOWTBZNZCZPB-IMRGBEGVSA-N. The full InChI is InChI=1S/C54H32O4S3.C38H30N6O2S5.C38H24O4S3.C34H24N8O2S5.C34H26N6O4S3.C34H22N6O2S5.C28H24N4O2S7.C2H3F3.C2H6/c1-53(2)41-23-33(21-39-46(55)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)47(39)56)59-50(41)43-44(53)52-45(54(43,3)4)51-42(61-52)24-34(60-51)22-40-48(57)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)49(40)58;1-7-9-45-22-12-27(43-19(15-39)16-40)50-33(22)24-11-21-32(47-24)29-30(37(21,3)4)36-31(38(29,5)6)35-26(49-36)14-25(48-35)34-23(46-10-8-2)13-28(51-34)44-20(17-41)18-42;1-37(2)25-15-17(13-23-19-9-5-7-11-21(19)30(39)32(23)41)43-34(25)27-28(37)36-29(38(27,3)4)35-26(45-36)16-18(44-35)14-24-20-10-6-8-12-22(20)31(40)33(24)42;1-9-41-29(43)27(48-31(41)16(13-35)37-7)39-19-11-15-24(46-19)21-22(33(15,3)4)26-23(34(21,5)6)25-18(45-26)12-20(47-25)40-28-30(44)42(10-2)32(49-28)17(14-36)38-8;1-13-15(12-35)29(41)39(8)31(43)24(13)37-18-10-16-26(46-18)20-21(33(16,3)4)28-22(34(20,5)6)27-17(45-28)11-19(47-27)38-25-14(2)23(36-7)30(42)40(9)32(25)44;1-33(2)17-7-20(29-18(41-5)8-23(46-29)39-15(11-35)12-36)43-28(17)25-26(33)32-27(34(25,3)4)31-22(45-32)10-21(44-31)30-19(42-6)9-24(47-30)40-16(13-37)14-38;1-7-31-23(33)21(40-25(31)35)29-13-9-11-18(38-13)15-16(27(11,3)4)20-17(28(15,5)6)19-12(37-20)10-14(39-19)30-22-24(34)32(8-2)26(36)41-22;1-2(3,4)5;1-2/h5-24H,1-4H3;11-14H,7-10H2,1-6H3;5-16H,1-4H3;11-12H,9-10H2,1-6H3;10-11H,1-6,8-9H3;7-10H,1-6H3;9-10H,7-8H2,1-6H3;1H3;1-2H3/b;;23-13-,24-14-;31-16+,32-17-,39-27?,40-28?;;;;;.

Question 4

What are the key properties of (2E)-2-[5-[[6-[[(2Z)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;1,1,1-trifluoroethane?

Accepted Answer

(2E)-2-[5-[[6-[[(2Z)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;1,1,1-trifluoroethane has a molecular weight of 5154.69 g/mol, XLogP of 71.83, 30 rotatable bonds, 0 hydrogen bond donors, and 72 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2E)-2-[5-[[6-[[(2Z)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;1,1,1-trifluoroethane is sourced from PubChem (CID 164964394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2E)-2-[5-[[6-[[(2Z)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;1,1,1-trifluoroethane
PubChem CID	164964394
Molecular Formula	C264H191F3N30O20S31
Molecular Weight	5154.69 g/mol
Exact Mass	5148.61
IUPAC Name	(2E)-2-[5-[[6-[[(2Z)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[6-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;1,1,1-trifluoroethane
SMILES	CC.CC(F)(F)F.CC1(C)C2=C(c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc31)C(C)(C)c1c2sc2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12.CC1(C)C2=C(c3sc(C=C4C(=O)c5cc6cc7ccccc7cc6cc5C4=O)cc31)C(C)(C)c1c2sc2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc12.CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)C1=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OCCC)sc4c3C1(C)C)C2(C)C.CCN1C(=O)C(=Nc2cc3c(s2)C2=C(c4sc5cc(N=C6SC(=S)N(CC)C6=O)sc5c4C2(C)C)C3(C)C)SC1=S.COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)C1=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OC)sc4c3C1(C)C)C2(C)C.[C-]#[N+]/C(C#N)=C1\SC(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)c3cc(N=C4S/C(=C(\C#N)[N+]#[C-])N(CC)C4=O)sc32)C(=O)N1CC.[C-]#[N+]C1=C(C)C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)c3cc(N=C4C(=O)N(C)C(=O)C(C#N)=C4C)sc32)C(=O)N(C)C1=O
InChI	InChI=1S/C54H32O4S3.C38H30N6O2S5.C38H24O4S3.C34H24N8O2S5.C34H26N6O4S3.C34H22N6O2S5.C28H24N4O2S7.C2H3F3.C2H6/c1-53(2)41-23-33(21-39-46(55)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)47(39)56)59-50(41)43-44(53)52-45(54(43,3)4)51-42(61-52)24-34(60-51)22-40-48(57)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)49(40)58;1-7-9-45-22-12-27(43-19(15-39)16-40)50-33(22)24-11-21-32(47-24)29-30(37(21,3)4)36-31(38(29,5)6)35-26(49-36)14-25(48-35)34-23(46-10-8-2)13-28(51-34)44-20(17-41)18-42;1-37(2)25-15-17(13-23-19-9-5-7-11-21(19)30(39)32(23)41)43-34(25)27-28(37)36-29(38(27,3)4)35-26(45-36)16-18(44-35)14-24-20-10-6-8-12-22(20)31(40)33(24)42;1-9-41-29(43)27(48-31(41)16(13-35)37-7)39-19-11-15-24(46-19)21-22(33(15,3)4)26-23(34(21,5)6)25-18(45-26)12-20(47-25)40-28-30(44)42(10-2)32(49-28)17(14-36)38-8;1-13-15(12-35)29(41)39(8)31(43)24(13)37-18-10-16-26(46-18)20-21(33(16,3)4)28-22(34(20,5)6)27-17(45-28)11-19(47-27)38-25-14(2)23(36-7)30(42)40(9)32(25)44;1-33(2)17-7-20(29-18(41-5)8-23(46-29)39-15(11-35)12-36)43-28(17)25-26(33)32-27(34(25,3)4)31-22(45-32)10-21(44-31)30-19(42-6)9-24(47-30)40-16(13-37)14-38;1-7-31-23(33)21(40-25(31)35)29-13-9-11-18(38-13)15-16(27(11,3)4)20-17(28(15,5)6)19-12(37-20)10-14(39-19)30-22-24(34)32(8-2)26(36)41-22;1-2(3,4)5;1-2/h5-24H,1-4H3;11-14H,7-10H2,1-6H3;5-16H,1-4H3;11-12H,9-10H2,1-6H3;10-11H,1-6,8-9H3;7-10H,1-6H3;9-10H,7-8H2,1-6H3;1H3;1-2H3/b;;23-13-,24-14-;31-16+,32-17-,39-27?,40-28?;;;;;
InChIKey	CGVOWTBZNZCZPB-IMRGBEGVSA-N
XLogP	71.83
TPSA	727.85 Å²
H-Bond Donors
H-Bond Acceptors	72
Rotatable Bonds	30
Heavy Atoms	348
Complexity	—

Rule	Value
MW ≤ 500	5154.69
LogP ≤ 5	71.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	72

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions