(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)

C238H169F9N14O16S32 — CID 165026664

About (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)

(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane) (PubChem CID 165026664) has the molecular formula C238H169F9N14O16S32 and a molecular weight of 4678.18 g/mol. Its IUPAC name is (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)
• PubChem CID: 165026664
• Molecular Formula: C238H169F9N14O16S32
• Molecular Weight: 4678.18 g/mol
• Exact Mass: 4672.38
• IUPAC Name: (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)
• SMILES: CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CCN1C(=O)/C(=C/C2=Cc3sc4c(sc5c6sc(/C=C7\SC(=S)N(CC)C7=O)cc6sc45)c3C23CCCCC3)SC1=S.O=C1C(=CC2=Cc3sc4c(sc5c6sc(C=C7C(=O)c8ccccc8C7=O)cc6sc45)c3C23CCCCC3)C(=O)c2ccccc21.O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(sc4c5sc(/C=C6\C(=O)C(=O)c7ccccc76)cc5sc34)c2C12CCCCC2.[C-]#[N+]/C(C#N)=C\c1cc(OC)c(-c2cc3sc4c5sc6c(c5sc4c3s2)C2(CCCCC2)C(c2sc(/C=C(\C#N)[N+]#[C-])cc2OC)=C6)s1.[C-]#[N+]/C(C#N)=C\c1cc(OCCC)c(-c2cc3sc4c5sc6c(c5sc4c3s2)C2(CCCCC2)C(c2sc(/C=C(\C#N)[N+]#[C-])cc2OCCC)=C6)s1.[C-]#[N+]C(C#N)=C1/C(=C\c2cc3sc4c5sc6c(c5sc4c3s2)C2(CCCCC2)C(/C=C2\C(=O)c3ccccc3\C2=C(\C#N)[N+]#[C-])=C6)C(=O)c2ccccc21
• InChI: InChI=1S/C44H22N4O2S4.C40H30N4O2S6.2C38H22O4S4.C36H22N4O2S6.C30H24N2O2S8.3C2H3F3.3C2H6/c1-47-30(20-45)34-24-10-4-6-12-26(24)37(49)28(34)16-22-17-32-36(44(22)14-8-3-9-15-44)40-42(52-32)43-41(54-40)39-33(53-43)19-23(51-39)18-29-35(31(21-46)48-2)25-11-5-7-13-27(25)38(29)50;1-5-12-45-27-16-24(14-22(20-41)43-3)47-33(27)26-18-29-32(40(26)10-8-7-9-11-40)36-38(49-29)39-37(52-36)35-31(51-39)19-30(50-35)34-28(46-13-6-2)17-25(48-34)15-23(21-42)44-4;39-29-22-10-4-2-8-20(22)24(31(29)41)14-18-15-26-28(38(18)12-6-1-7-13-38)34-36(44-26)37-35(46-34)33-27(45-37)17-19(43-33)16-25-21-9-3-5-11-23(21)30(40)32(25)42;39-29-20-8-2-3-9-21(20)30(40)24(29)14-18-15-26-28(38(18)12-6-1-7-13-38)34-36(44-26)37-35(46-34)33-27(45-37)17-19(43-33)16-25-31(41)22-10-4-5-11-23(22)32(25)42;1-39-18(16-37)10-20-12-23(41-3)29(43-20)22-14-25-28(36(22)8-6-5-7-9-36)32-34(45-25)35-33(48-32)31-27(47-35)15-26(46-31)30-24(42-4)13-21(44-30)11-19(17-38)40-2;1-3-31-26(33)18(40-28(31)35)11-14-10-16-20(30(14)8-6-5-7-9-30)22-24(38-16)25-23(42-22)21-17(39-25)12-15(37-21)13-19-27(34)32(4-2)29(36)41-19;3*1-2(3,4)5;3*1-2/h4-7,10-13,16-19H,3,8-9,14-15H2;14-19H,5-13H2,1-2H3;2*2-5,8-11,14-17H,1,6-7,12-13H2;10-15H,5-9H2,3-4H3;10-13H,3-9H2,1-2H3;3*1H3;3*1-2H3/b28-16-,29-18+,34-30+,35-31?;22-14+,23-15-;24-14-,25-16-;;18-10+,19-11-;18-11-,19-13-
• InChIKey: LZNIGOANSRSDLJ-OTPIMCFHSA-N
• XLogP: 77.37
• TPSA: 417.14 Ų
• H-Bond Acceptors: 54
• Rotatable Bonds: 26
• Heavy Atoms: 309
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4678.18
LogP ≤ 5	77.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)?

The IUPAC name of (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane) (CID 165026664) is (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane).

What is the SMILES notation for (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)?

The canonical SMILES for (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane) is CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CCN1C(=O)/C(=C/C2=Cc3sc4c(sc5c6sc(/C=C7\SC(=S)N(CC)C7=O)cc6sc45)c3C23CCCCC3)SC1=S.O=C1C(=CC2=Cc3sc4c(sc5c6sc(C=C7C(=O)c8ccccc8C7=O)cc6sc45)c3C23CCCCC3)C(=O)c2ccccc21.O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(sc4c5sc(/C=C6\C(=O)C(=O)c7ccccc76)cc5sc34)c2C12CCCCC2.[C-]#[N+]/C(C#N)=C\c1cc(OC)c(-c2cc3sc4c5sc6c(c5sc4c3s2)C2(CCCCC2)C(c2sc(/C=C(\C#N)[N+]#[C-])cc2OC)=C6)s1.[C-]#[N+]/C(C#N)=C\c1cc(OCCC)c(-c2cc3sc4c5sc6c(c5sc4c3s2)C2(CCCCC2)C(c2sc(/C=C(\C#N)[N+]#[C-])cc2OCCC)=C6)s1.[C-]#[N+]C(C#N)=C1/C(=C\c2cc3sc4c5sc6c(c5sc4c3s2)C2(CCCCC2)C(/C=C2\C(=O)c3ccccc3\C2=C(\C#N)[N+]#[C-])=C6)C(=O)c2ccccc21.

What is the InChIKey of (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)?

The InChIKey is LZNIGOANSRSDLJ-OTPIMCFHSA-N. The full InChI is InChI=1S/C44H22N4O2S4.C40H30N4O2S6.2C38H22O4S4.C36H22N4O2S6.C30H24N2O2S8.3C2H3F3.3C2H6/c1-47-30(20-45)34-24-10-4-6-12-26(24)37(49)28(34)16-22-17-32-36(44(22)14-8-3-9-15-44)40-42(52-32)43-41(54-40)39-33(53-43)19-23(51-39)18-29-35(31(21-46)48-2)25-11-5-7-13-27(25)38(29)50;1-5-12-45-27-16-24(14-22(20-41)43-3)47-33(27)26-18-29-32(40(26)10-8-7-9-11-40)36-38(49-29)39-37(52-36)35-31(51-39)19-30(50-35)34-28(46-13-6-2)17-25(48-34)15-23(21-42)44-4;39-29-22-10-4-2-8-20(22)24(31(29)41)14-18-15-26-28(38(18)12-6-1-7-13-38)34-36(44-26)37-35(46-34)33-27(45-37)17-19(43-33)16-25-21-9-3-5-11-23(21)30(40)32(25)42;39-29-20-8-2-3-9-21(20)30(40)24(29)14-18-15-26-28(38(18)12-6-1-7-13-38)34-36(44-26)37-35(46-34)33-27(45-37)17-19(43-33)16-25-31(41)22-10-4-5-11-23(22)32(25)42;1-39-18(16-37)10-20-12-23(41-3)29(43-20)22-14-25-28(36(22)8-6-5-7-9-36)32-34(45-25)35-33(48-32)31-27(47-35)15-26(46-31)30-24(42-4)13-21(44-30)11-19(17-38)40-2;1-3-31-26(33)18(40-28(31)35)11-14-10-16-20(30(14)8-6-5-7-9-30)22-24(38-16)25-23(42-22)21-17(39-25)12-15(37-21)13-19-27(34)32(4-2)29(36)41-19;3*1-2(3,4)5;3*1-2/h4-7,10-13,16-19H,3,8-9,14-15H2;14-19H,5-13H2,1-2H3;2*2-5,8-11,14-17H,1,6-7,12-13H2;10-15H,5-9H2,3-4H3;10-13H,3-9H2,1-2H3;3*1H3;3*1-2H3/b28-16-,29-18+,34-30+,35-31?;22-14+,23-15-;24-14-,25-16-;;18-10+,19-11-;18-11-,19-13-;;;;;;.

What are the key properties of (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)?

(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane) has a molecular weight of 4678.18 g/mol, XLogP of 77.37, 26 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane) is sourced from PubChem (CID 165026664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).