2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione

C178H68F8N36O10S30 — CID 165030495

About 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione

2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione (PubChem CID 165030495) has the molecular formula C178H68F8N36O10S30 and a molecular weight of 3984.74 g/mol. Its IUPAC name is 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione.

Molecular Properties

• Compound Name: 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione
• PubChem CID: 165030495
• Molecular Formula: C178H68F8N36O10S30
• Molecular Weight: 3984.74 g/mol
• Exact Mass: 3979.74
• IUPAC Name: 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione
• SMILES: CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OCCC)sc5c4n(C)c3c2s1.COc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OC)sc5c4n(C)c3c2s1.Cn1c2c3sc(-c4ccc(N=C(C#N)C#N)s4)cc3sc2c2sc3cc(-c4ccc(N=C(C#N)C#N)s4)sc3c21.Cn1c2c3sc(/C=C4\C(=O)C(=O)c5c(F)cc(F)cc54)cc3sc2c2sc3cc(/C=C4\C(=O)C(=O)c5cc(F)cc(F)c54)sc3c21.Cn1c2c3sc(N=C(C#N)C#N)cc3sc2c2sc3cc(N=C(C#N)C#N)sc3c21.Cn1c2c3sc(N=C4C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3sc2c2sc3cc(N=C4C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)sc3c21
• InChI: InChI=1S/C37H9F4N7O2S4.C33H11F4NO4S4.C33H21N7O2S6.C29H13N7O2S6.C27H9N7S6.C19H5N7S4/c1-48-30-34-22(6-24(53-34)46-28-26(12(8-42)9-43)14-2-18(38)20(40)4-16(14)32(28)49)51-36(30)37-31(48)35-23(52-37)7-25(54-35)47-29-27(13(10-44)11-45)15-3-19(39)21(41)5-17(15)33(29)50;1-38-24-30-20(8-12(43-30)6-15-14-2-10(34)5-19(37)23(14)29(42)26(15)39)45-32(24)33-25(38)31-21(46-33)9-13(44-31)7-17-22-16(27(40)28(17)41)3-11(35)4-18(22)36;1-4-6-41-18-8-24(38-16(12-34)13-35)47-28(18)20-10-22-30(43-20)26-32(45-22)33-27(40(26)3)31-23(46-33)11-21(44-31)29-19(42-7-5-2)9-25(48-29)39-17(14-36)15-37;1-36-22-26-18(6-16(39-26)24-14(37-2)4-20(43-24)34-12(8-30)9-31)41-28(22)29-23(36)27-19(42-29)7-17(40-27)25-15(38-3)5-21(44-25)35-13(10-32)11-33;1-34-22-24-18(6-16(37-24)14-2-4-20(35-14)32-12(8-28)9-29)39-26(22)27-23(34)25-19(40-27)7-17(38-25)15-3-5-21(36-15)33-13(10-30)11-31;1-26-14-16-10(2-12(29-16)24-8(4-20)5-21)27-18(14)19-15(26)17-11(28-19)3-13(30-17)25-9(6-22)7-23/h2-7H,1H3;2-9H,1H3;8-11H,4-7H2,1-3H3;4-7H,1-3H3;2-7H,1H3;2-3H,1H3/b;15-6-,17-7-
• InChIKey: MOPLZJWFSGYAHS-HEVCNRLCSA-N
• XLogP: 55.49
• TPSA: 768.32 Ų
• H-Bond Acceptors: 76
• Rotatable Bonds: 26
• Heavy Atoms: 262
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3984.74
LogP ≤ 5	55.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	76

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione?

The IUPAC name of 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione (CID 165030495) is 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione.

What is the SMILES notation for 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione?

The canonical SMILES for 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione is CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OCCC)sc5c4n(C)c3c2s1.COc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OC)sc5c4n(C)c3c2s1.Cn1c2c3sc(-c4ccc(N=C(C#N)C#N)s4)cc3sc2c2sc3cc(-c4ccc(N=C(C#N)C#N)s4)sc3c21.Cn1c2c3sc(/C=C4\C(=O)C(=O)c5c(F)cc(F)cc54)cc3sc2c2sc3cc(/C=C4\C(=O)C(=O)c5cc(F)cc(F)c54)sc3c21.Cn1c2c3sc(N=C(C#N)C#N)cc3sc2c2sc3cc(N=C(C#N)C#N)sc3c21.Cn1c2c3sc(N=C4C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3sc2c2sc3cc(N=C4C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)sc3c21.

What is the InChIKey of 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione?

The InChIKey is MOPLZJWFSGYAHS-HEVCNRLCSA-N. The full InChI is InChI=1S/C37H9F4N7O2S4.C33H11F4NO4S4.C33H21N7O2S6.C29H13N7O2S6.C27H9N7S6.C19H5N7S4/c1-48-30-34-22(6-24(53-34)46-28-26(12(8-42)9-43)14-2-18(38)20(40)4-16(14)32(28)49)51-36(30)37-31(48)35-23(52-37)7-25(54-35)47-29-27(13(10-44)11-45)15-3-19(39)21(41)5-17(15)33(29)50;1-38-24-30-20(8-12(43-30)6-15-14-2-10(34)5-19(37)23(14)29(42)26(15)39)45-32(24)33-25(38)31-21(46-33)9-13(44-31)7-17-22-16(27(40)28(17)41)3-11(35)4-18(22)36;1-4-6-41-18-8-24(38-16(12-34)13-35)47-28(18)20-10-22-30(43-20)26-32(45-22)33-27(40(26)3)31-23(46-33)11-21(44-31)29-19(42-7-5-2)9-25(48-29)39-17(14-36)15-37;1-36-22-26-18(6-16(39-26)24-14(37-2)4-20(43-24)34-12(8-30)9-31)41-28(22)29-23(36)27-19(42-29)7-17(40-27)25-15(38-3)5-21(44-25)35-13(10-32)11-33;1-34-22-24-18(6-16(37-24)14-2-4-20(35-14)32-12(8-28)9-29)39-26(22)27-23(34)25-19(40-27)7-17(38-25)15-3-5-21(36-15)33-13(10-30)11-31;1-26-14-16-10(2-12(29-16)24-8(4-20)5-21)27-18(14)19-15(26)17-11(28-19)3-13(30-17)25-9(6-22)7-23/h2-7H,1H3;2-9H,1H3;8-11H,4-7H2,1-3H3;4-7H,1-3H3;2-7H,1H3;2-3H,1H3/b;15-6-,17-7-;;;;.

What are the key properties of 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione?

2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione has a molecular weight of 3984.74 g/mol, XLogP of 55.49, 26 rotatable bonds, 0 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione is sourced from PubChem (CID 165030495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).