Question 1

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

Accepted Answer

The IUPAC name of 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[5-[[14-[[(2Z)-2-(1-cyanoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane (CID 164947506) is 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[5-[[14-[[(2Z)-2-(1-cyanoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane.

Question 2

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

Accepted Answer

The canonical SMILES for 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[5-[[14-[[(2Z)-2-(1-cyanoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane is CC.CC(F)(F)F.CC1(C)C(/C=C2\C(=O)C(=O)c3ccccc32)=Cc2sc3c4c(sc3c21)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1C4(C)C.CC1(C)C(c2ccc(N=C(C#N)C#N)s2)=Cc2sc3c4c(sc3c21)-c1sc(-c2ccc(N=C(C#N)C#N)s2)cc1C4(C)C.CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1cc2c(s1)-c1sc3c4c(sc3c1C2(C)C)C=C(/N=C1\C(=O)N(C)C(=O)C(C#N)=C1C)C4(C)C.CCCOc1cc(N=C(C#N)C#N)sc1C1=Cc2sc3c4c(sc3c2C1(C)C)-c1sc(-c2sc(N=C(C#N)C#N)cc2OCCC)cc1C4(C)C.CCN1C(=O)/C(=N/C2=Cc3sc4c5c(sc4c3C2(C)C)-c2sc(N=C3S/C(=C(/C)C#N)N(CC)C3=O)cc2C5(C)C)SC1=C(C#N)C#N.CCN1C(=O)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)C=C(/N=C2/SC(=S)N(CC)C2=O)C5(C)C)SC1=S.COc1cc(N=C(C#N)C#N)sc1C1=Cc2sc3c4c(sc3c2C1(C)C)-c1sc(-c2sc(N=C(C#N)C#N)cc2OC)cc1C4(C)C.

Question 3

What is the InChIKey of 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[5-[[14-[[(2Z)-2-(1-cyanoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane?

Accepted Answer

The InChIKey is ABUDHZFODBVSIV-RNXNGYBBSA-N. The full InChI is InChI=1S/C38H30N6O2S5.C38H24O4S3.C34H27N7O2S5.C34H26N6O4S3.C34H22N6O2S5.C32H18N6S5.C28H24N4O2S7.C2H3F3.C2H6/c1-7-9-45-23-13-27(43-19(15-39)16-40)49-31(23)21-11-25-29(37(21,3)4)34-36(47-25)30-35(51-34)32-22(38(30,5)6)12-26(48-32)33-24(46-10-8-2)14-28(50-33)44-20(17-41)18-42;1-37(2)17(13-23-19-9-5-7-11-21(19)29(39)31(23)41)14-26-27(37)34-36(44-26)28-35(45-34)33-25(38(28,3)4)16-18(43-33)15-24-20-10-6-8-12-22(20)30(40)32(24)42;1-8-40-30(43)28(47-31(40)15(3)12-35)39-20-10-17-23(45-20)25-22(33(17,4)5)26-24(46-25)21-18(44-26)11-19(34(21,6)7)38-27-29(42)41(9-2)32(48-27)16(13-36)14-37;1-13-15(11-35)29(41)39(7)31(43)23(13)37-19-10-18-21(34(19,5)6)26-28(45-18)22-27(47-26)25-17(33(22,3)4)9-20(46-25)38-24-14(2)16(12-36)30(42)40(8)32(24)44;1-33(2)17(27-19(41-5)9-23(45-27)39-15(11-35)12-36)7-21-25(33)30-32(43-21)26-31(47-30)28-18(34(26,3)4)8-22(44-28)29-20(42-6)10-24(46-29)40-16(13-37)14-38;1-31(2)17(19-5-7-23(39-19)37-15(11-33)12-34)9-22-25(31)28-30(42-22)26-29(43-28)27-18(32(26,3)4)10-21(41-27)20-6-8-24(40-20)38-16(13-35)14-36;1-7-31-23(33)21(40-25(31)35)29-13-10-12-15(28(13,5)6)18-20(37-12)16-19(39-18)17-11(27(16,3)4)9-14(38-17)30-22-24(34)32(8-2)26(36)41-22;1-2(3,4)5;1-2/h11-14H,7-10H2,1-6H3;5-16H,1-4H3;10-11H,8-9H2,1-7H3;9-10H,1-8H3;7-10H,1-6H3;5-10H,1-4H3;9-10H,7-8H2,1-6H3;1H3;1-2H3/b;23-13-,24-15-;31-15-,38-27-,39-28?;37-23-,38-24?;;;29-21+,30-22?;;.

Question 4

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

Accepted Answer

5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[5-[[14-[[(2Z)-2-(1-cyanoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane has a molecular weight of 4949.54 g/mol, XLogP of 66.83, 32 rotatable bonds, 0 hydrogen bond donors, and 78 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[5-[[14-[[(2Z)-2-(1-cyanoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane is sourced from PubChem (CID 164947506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[5-[[14-[[(2Z)-2-(1-cyanoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane
PubChem CID	164947506
Molecular Formula	C242H180F3N35O16S33
Molecular Weight	4949.54 g/mol
Exact Mass	4943.51
IUPAC Name	5-[[14-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[5-[[14-[[(2Z)-2-(1-cyanoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]iminopropanedinitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane
SMILES	CC.CC(F)(F)F.CC1(C)C(/C=C2\C(=O)C(=O)c3ccccc32)=Cc2sc3c4c(sc3c21)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1C4(C)C.CC1(C)C(c2ccc(N=C(C#N)C#N)s2)=Cc2sc3c4c(sc3c21)-c1sc(-c2ccc(N=C(C#N)C#N)s2)cc1C4(C)C.CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1cc2c(s1)-c1sc3c4c(sc3c1C2(C)C)C=C(/N=C1\C(=O)N(C)C(=O)C(C#N)=C1C)C4(C)C.CCCOc1cc(N=C(C#N)C#N)sc1C1=Cc2sc3c4c(sc3c2C1(C)C)-c1sc(-c2sc(N=C(C#N)C#N)cc2OCCC)cc1C4(C)C.CCN1C(=O)/C(=N/C2=Cc3sc4c5c(sc4c3C2(C)C)-c2sc(N=C3S/C(=C(/C)C#N)N(CC)C3=O)cc2C5(C)C)SC1=C(C#N)C#N.CCN1C(=O)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)C=C(/N=C2/SC(=S)N(CC)C2=O)C5(C)C)SC1=S.COc1cc(N=C(C#N)C#N)sc1C1=Cc2sc3c4c(sc3c2C1(C)C)-c1sc(-c2sc(N=C(C#N)C#N)cc2OC)cc1C4(C)C
InChI	InChI=1S/C38H30N6O2S5.C38H24O4S3.C34H27N7O2S5.C34H26N6O4S3.C34H22N6O2S5.C32H18N6S5.C28H24N4O2S7.C2H3F3.C2H6/c1-7-9-45-23-13-27(43-19(15-39)16-40)49-31(23)21-11-25-29(37(21,3)4)34-36(47-25)30-35(51-34)32-22(38(30,5)6)12-26(48-32)33-24(46-10-8-2)14-28(50-33)44-20(17-41)18-42;1-37(2)17(13-23-19-9-5-7-11-21(19)29(39)31(23)41)14-26-27(37)34-36(44-26)28-35(45-34)33-25(38(28,3)4)16-18(43-33)15-24-20-10-6-8-12-22(20)30(40)32(24)42;1-8-40-30(43)28(47-31(40)15(3)12-35)39-20-10-17-23(45-20)25-22(33(17,4)5)26-24(46-25)21-18(44-26)11-19(34(21,6)7)38-27-29(42)41(9-2)32(48-27)16(13-36)14-37;1-13-15(11-35)29(41)39(7)31(43)23(13)37-19-10-18-21(34(19,5)6)26-28(45-18)22-27(47-26)25-17(33(22,3)4)9-20(46-25)38-24-14(2)16(12-36)30(42)40(8)32(24)44;1-33(2)17(27-19(41-5)9-23(45-27)39-15(11-35)12-36)7-21-25(33)30-32(43-21)26-31(47-30)28-18(34(26,3)4)8-22(44-28)29-20(42-6)10-24(46-29)40-16(13-37)14-38;1-31(2)17(19-5-7-23(39-19)37-15(11-33)12-34)9-22-25(31)28-30(42-22)26-29(43-28)27-18(32(26,3)4)10-21(41-27)20-6-8-24(40-20)38-16(13-35)14-36;1-7-31-23(33)21(40-25(31)35)29-13-10-12-15(28(13,5)6)18-20(37-12)16-19(39-18)17-11(27(16,3)4)9-14(38-17)30-22-24(34)32(8-2)26(36)41-22;1-2(3,4)5;1-2/h11-14H,7-10H2,1-6H3;5-16H,1-4H3;10-11H,8-9H2,1-7H3;9-10H,1-8H3;7-10H,1-6H3;5-10H,1-4H3;9-10H,7-8H2,1-6H3;1H3;1-2H3/b;23-13-,24-15-;31-15-,38-27-,39-28?;37-23-,38-24?;;;29-21+,30-22?;;
InChIKey	ABUDHZFODBVSIV-RNXNGYBBSA-N
XLogP	66.83
TPSA	813.95 Å²
H-Bond Donors
H-Bond Acceptors	78
Rotatable Bonds	32
Heavy Atoms	329
Complexity	—

Rule	Value
MW ≤ 500	4949.54
LogP ≤ 5	66.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	78

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions