2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane

C211H116F7N45O12S27 — CID 164991435

About 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane

2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane (PubChem CID 164991435) has the molecular formula C211H116F7N45O12S27 and a molecular weight of 4472.35 g/mol. Its IUPAC name is 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane
• PubChem CID: 164991435
• Molecular Formula: C211H116F7N45O12S27
• Molecular Weight: 4472.35 g/mol
• Exact Mass: 4467.22
• IUPAC Name: 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane
• SMILES: CC.CC(F)(F)F.CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OCCC)sc3c1n2C.COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OC)sc3c1n2C.Cn1c2cc(-c3ccc(N=C(C#N)C#N)s3)sc2c2sc3cc(-c4ccc(N=C(C#N)C#N)s4)sc3c21.Cn1c2cc(N=C(C#N)C#N)sc2c2sc3cc(N=C(C#N)C#N)sc3c21.Cn1c2cc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2c2sc3cc(N=C4C(=O)C5CC6CCCCC6CC5C4=O)sc3c21.Cn1c2cc(N=C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc2c2sc3cc(N=C4C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)sc3c21.Cn1c2cc(N=C3C(=O)c4ccccc4C3=C(C#N)C#N)sc2c2sc3cc(N=C4C(=O)c5ccccc5C4=C(C#N)C#N)sc3c21
• InChI: InChI=1S/C37H37N3O4S3.C35H9F4N7O2S3.C35H13N7O2S3.C31H21N7O2S5.C27H13N7O2S5.C25H9N7S5.C17H5N7S3.C2H3F3.C2H6/c1-40-24-14-26(38-28-31(41)20-10-16-6-2-3-7-17(16)11-21(20)32(28)42)46-35(24)37-30(40)36-25(45-37)15-27(47-36)39-29-33(43)22-12-18-8-4-5-9-19(18)13-23(22)34(29)44;1-46-22-6-24(44-28-26(12(8-40)9-41)14-2-18(36)20(38)4-16(14)31(28)47)50-33(22)35-30(46)34-23(49-35)7-25(51-34)45-29-27(13(10-42)11-43)15-3-19(37)21(39)5-17(15)32(29)48;1-42-22-10-24(40-28-26(16(12-36)13-37)18-6-2-4-8-20(18)31(28)43)46-33(22)35-30(42)34-23(45-35)11-25(47-34)41-29-27(17(14-38)15-39)19-7-3-5-9-21(19)32(29)44;1-4-6-39-19-9-24(36-16(12-32)13-33)44-28(19)21-8-18-27(41-21)31-26(38(18)3)30-23(43-31)11-22(42-30)29-20(40-7-5-2)10-25(45-29)37-17(14-34)15-35;1-34-14-4-17(24-15(35-2)5-20(40-24)32-12(8-28)9-29)37-23(14)27-22(34)26-19(39-27)7-18(38-26)25-16(36-3)6-21(41-25)33-13(10-30)11-31;1-32-14-6-17(15-2-4-20(33-15)30-12(8-26)9-27)35-23(14)25-22(32)24-19(37-25)7-18(36-24)16-3-5-21(34-16)31-13(10-28)11-29;1-24-10-2-12(22-8(4-18)5-19)26-15(10)17-14(24)16-11(25-17)3-13(27-16)23-9(6-20)7-21;1-2(3,4)5;1-2/h14-23H,2-13H2,1H3;2-7H,1H3;2-11H,1H3;8-11H,4-7H2,1-3H3;4-7H,1-3H3;2-7H,1H3;2-3H,1H3;1H3;1-2H3
• InChIKey: NJACCYSTNIHVBR-UHFFFAOYSA-N
• XLogP: 59.95
• TPSA: 951.99 Ų
• H-Bond Acceptors: 84
• Rotatable Bonds: 28
• Heavy Atoms: 302
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4472.35
LogP ≤ 5	59.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	84

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane?

The IUPAC name of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane (CID 164991435) is 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane.

What is the SMILES notation for 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane?

The canonical SMILES for 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane is CC.CC(F)(F)F.CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OCCC)sc3c1n2C.COc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(N=C(C#N)C#N)cc4OC)sc3c1n2C.Cn1c2cc(-c3ccc(N=C(C#N)C#N)s3)sc2c2sc3cc(-c4ccc(N=C(C#N)C#N)s4)sc3c21.Cn1c2cc(N=C(C#N)C#N)sc2c2sc3cc(N=C(C#N)C#N)sc3c21.Cn1c2cc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2c2sc3cc(N=C4C(=O)C5CC6CCCCC6CC5C4=O)sc3c21.Cn1c2cc(N=C3C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc2c2sc3cc(N=C4C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)sc3c21.Cn1c2cc(N=C3C(=O)c4ccccc4C3=C(C#N)C#N)sc2c2sc3cc(N=C4C(=O)c5ccccc5C4=C(C#N)C#N)sc3c21.

What is the InChIKey of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane?

The InChIKey is NJACCYSTNIHVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O4S3.C35H9F4N7O2S3.C35H13N7O2S3.C31H21N7O2S5.C27H13N7O2S5.C25H9N7S5.C17H5N7S3.C2H3F3.C2H6/c1-40-24-14-26(38-28-31(41)20-10-16-6-2-3-7-17(16)11-21(20)32(28)42)46-35(24)37-30(40)36-25(45-37)15-27(47-36)39-29-33(43)22-12-18-8-4-5-9-19(18)13-23(22)34(29)44;1-46-22-6-24(44-28-26(12(8-40)9-41)14-2-18(36)20(38)4-16(14)31(28)47)50-33(22)35-30(46)34-23(49-35)7-25(51-34)45-29-27(13(10-42)11-43)15-3-19(37)21(39)5-17(15)32(29)48;1-42-22-10-24(40-28-26(16(12-36)13-37)18-6-2-4-8-20(18)31(28)43)46-33(22)35-30(42)34-23(45-35)11-25(47-34)41-29-27(17(14-38)15-39)19-7-3-5-9-21(19)32(29)44;1-4-6-39-19-9-24(36-16(12-32)13-33)44-28(19)21-8-18-27(41-21)31-26(38(18)3)30-23(43-31)11-22(42-30)29-20(40-7-5-2)10-25(45-29)37-17(14-34)15-35;1-34-14-4-17(24-15(35-2)5-20(40-24)32-12(8-28)9-29)37-23(14)27-22(34)26-19(39-27)7-18(38-26)25-16(36-3)6-21(41-25)33-13(10-30)11-31;1-32-14-6-17(15-2-4-20(33-15)30-12(8-26)9-27)35-23(14)25-22(32)24-19(37-25)7-18(36-24)16-3-5-21(34-16)31-13(10-28)11-29;1-24-10-2-12(22-8(4-18)5-19)26-15(10)17-14(24)16-11(25-17)3-13(27-16)23-9(6-20)7-21;1-2(3,4)5;1-2/h14-23H,2-13H2,1H3;2-7H,1H3;2-11H,1H3;8-11H,4-7H2,1-3H3;4-7H,1-3H3;2-7H,1H3;2-3H,1H3;1H3;1-2H3.

What are the key properties of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane?

2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane has a molecular weight of 4472.35 g/mol, XLogP of 59.95, 28 rotatable bonds, 0 hydrogen bond donors, and 84 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[4-(dicyanomethylideneamino)-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]propanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[4-[5-(dicyanomethylideneamino)thiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[4-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;ethane;1,1,1-trifluoroethane is sourced from PubChem (CID 164991435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).