2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C193H114F4N18O10S26 — CID 165057864

About 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 165057864) has the molecular formula C193H114F4N18O10S26 and a molecular weight of 3754.88 g/mol. Its IUPAC name is 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 165057864
• Molecular Formula: C193H114F4N18O10S26
• Molecular Weight: 3754.88 g/mol
• Exact Mass: 3750.16
• IUPAC Name: 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC1(C)C(C=C2C(=O)c3ccccc3C2=O)=Cc2sc3c(sc4cc(C=C5C(=O)c6ccccc6C5=O)sc43)c21.CCN1C(=O)/C(=C/C2=Cc3sc4c(sc5cc(/C=C6\SC(=S)N(CC)C6=O)sc54)c3C23CCCCC3)SC1=S.N#CC(C#N)=C1/C(=C/C2=Cc3sc4c(sc5cc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)sc54)c3C23CCCCC3)C(=O)c2cc(F)c(F)cc21.N#CC(C#N)=CC1=Cc2sc3c(sc4cc(C=C(C#N)C#N)sc43)c2C12CCCCC2.N#CC(C#N)=Cc1ccc(C2=Cc3sc4c(sc5cc(-c6ccc(C=C(C#N)C#N)s6)sc54)c3C23CCCCC3)s1.[C-]#[N+]/C(C#N)=C/c1cc(OC)c(C2=Cc3sc4c(sc5cc(-c6sc(C=C(C#N)C#N)cc6OC)sc54)c3C23CCCCC3)s1
• InChI: InChI=1S/C42H18F4N4O2S3.C34H22N4O2S5.C33H18O4S3.C32H18N4S5.C28H24N2O2S7.C24H14N4S3/c43-28-10-22-24(12-30(28)45)37(51)26(34(22)18(14-47)15-48)6-20-7-32-36(42(20)4-2-1-3-5-42)40-41(54-32)39-33(55-40)9-21(53-39)8-27-35(19(16-49)17-50)23-11-29(44)31(46)13-25(23)38(27)52;1-38-19(17-37)10-21-12-23(39-2)29(41-21)22-13-25-28(34(22)7-5-4-6-8-34)32-33(43-25)31-27(45-32)14-26(44-31)30-24(40-3)11-20(42-30)9-18(15-35)16-36;1-33(2)15(11-21-26(34)17-7-3-4-8-18(17)27(21)35)12-23-25(33)31-32(39-23)30-24(40-31)14-16(38-30)13-22-28(36)19-9-5-6-10-20(19)29(22)37;33-14-18(15-34)10-20-4-6-23(37-20)22-12-26-28(32(22)8-2-1-3-9-32)30-31(40-26)29-27(41-30)13-25(39-29)24-7-5-21(38-24)11-19(16-35)17-36;1-3-29-24(31)18(38-26(29)33)11-14-10-16-20(28(14)8-6-5-7-9-28)22-23(36-16)21-17(37-22)12-15(35-21)13-19-25(32)30(4-2)27(34)39-19;25-10-14(11-26)6-16-8-18-20(24(16)4-2-1-3-5-24)22-23(30-18)21-19(31-22)9-17(29-21)7-15(12-27)13-28/h6-13H,1-5H2;9-14H,4-8H2,2-3H3;3-14H,1-2H3;4-7,10-13H,1-3,8-9H2;10-13H,3-9H2,1-2H3;6-9H,1-5H2/b26-6-,27-8-;19-10+;;;18-11-,19-13-
• InChIKey: QSMTUNFMNUWOAU-DZXJKMKNSA-N
• XLogP: 56.84
• TPSA: 522.71 Ų
• H-Bond Acceptors: 51
• Rotatable Bonds: 20
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3754.88
LogP ≤ 5	56.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 165057864) is 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1(C)C(C=C2C(=O)c3ccccc3C2=O)=Cc2sc3c(sc4cc(C=C5C(=O)c6ccccc6C5=O)sc43)c21.CCN1C(=O)/C(=C/C2=Cc3sc4c(sc5cc(/C=C6\SC(=S)N(CC)C6=O)sc54)c3C23CCCCC3)SC1=S.N#CC(C#N)=C1/C(=C/C2=Cc3sc4c(sc5cc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)sc54)c3C23CCCCC3)C(=O)c2cc(F)c(F)cc21.N#CC(C#N)=CC1=Cc2sc3c(sc4cc(C=C(C#N)C#N)sc43)c2C12CCCCC2.N#CC(C#N)=Cc1ccc(C2=Cc3sc4c(sc5cc(-c6ccc(C=C(C#N)C#N)s6)sc54)c3C23CCCCC3)s1.[C-]#[N+]/C(C#N)=C/c1cc(OC)c(C2=Cc3sc4c(sc5cc(-c6sc(C=C(C#N)C#N)cc6OC)sc54)c3C23CCCCC3)s1.

What is the InChIKey of 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QSMTUNFMNUWOAU-DZXJKMKNSA-N. The full InChI is InChI=1S/C42H18F4N4O2S3.C34H22N4O2S5.C33H18O4S3.C32H18N4S5.C28H24N2O2S7.C24H14N4S3/c43-28-10-22-24(12-30(28)45)37(51)26(34(22)18(14-47)15-48)6-20-7-32-36(42(20)4-2-1-3-5-42)40-41(54-32)39-33(55-40)9-21(53-39)8-27-35(19(16-49)17-50)23-11-29(44)31(46)13-25(23)38(27)52;1-38-19(17-37)10-21-12-23(39-2)29(41-21)22-13-25-28(34(22)7-5-4-6-8-34)32-33(43-25)31-27(45-32)14-26(44-31)30-24(40-3)11-20(42-30)9-18(15-35)16-36;1-33(2)15(11-21-26(34)17-7-3-4-8-18(17)27(21)35)12-23-25(33)31-32(39-23)30-24(40-31)14-16(38-30)13-22-28(36)19-9-5-6-10-20(19)29(22)37;33-14-18(15-34)10-20-4-6-23(37-20)22-12-26-28(32(22)8-2-1-3-9-32)30-31(40-26)29-27(41-30)13-25(39-29)24-7-5-21(38-24)11-19(16-35)17-36;1-3-29-24(31)18(38-26(29)33)11-14-10-16-20(28(14)8-6-5-7-9-28)22-23(36-16)21-17(37-22)12-15(35-21)13-19-25(32)30(4-2)27(34)39-19;25-10-14(11-26)6-16-8-18-20(24(16)4-2-1-3-5-24)22-23(30-18)21-19(31-22)9-17(29-21)7-15(12-27)13-28/h6-13H,1-5H2;9-14H,4-8H2,2-3H3;3-14H,1-2H3;4-7,10-13H,1-3,8-9H2;10-13H,3-9H2,1-2H3;6-9H,1-5H2/b26-6-,27-8-;19-10+;;;18-11-,19-13-;.

What are the key properties of 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 3754.88 g/mol, XLogP of 56.84, 20 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 165057864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).