2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane

C239H200F15N11O18S14 — CID 165059150

About 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane

2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane (PubChem CID 165059150) has the molecular formula C239H200F15N11O18S14 and a molecular weight of 4248.20 g/mol. Its IUPAC name is 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane
• PubChem CID: 165059150
• Molecular Formula: C239H200F15N11O18S14
• Molecular Weight: 4248.20 g/mol
• Exact Mass: 4244.09
• IUPAC Name: 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane
• SMILES: C#CC(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc2C32CCCCC2)C(=O)c2ccccc21.CC.CC(F)(F)F.CCC(C)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(C)CC)c3c21.CCCCC(CC)Cn1c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)CCC3)sc2c2sc3c4sc(C5=C/C(=C6/C(=O)c7cc(C)c(F)cc7C6=O)CCC5)cc4n(CC(CC)CCCC)c3c21.CCCCC(CC)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(CC)CCCC)c3c21.Cc1cc2c(cc1F)C(=O)/C(=C\c1cc3c(s1)c1sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(CCC(C)C)c4c1n3CCC(C)C)C2=O
• InChI: InChI=1S/C59H57F3N2O4S3.C49H45F3N2O4S3.2C43H33F3N2O4S3.C41H23N3O2S2.C2H3F3.C2H6/c1-6-10-14-31(8-3)28-63-44-26-46(33-16-12-18-35(21-33)48-52(65)37-20-30(5)41(60)23-38(37)53(48)66)69-56(44)58-50(63)51-59(71-58)57-45(64(51)29-32(9-4)15-11-7-2)27-47(70-57)34-17-13-19-36(22-34)49-54(67)39-24-42(61)43(62)25-40(39)55(49)68;1-6-10-12-25(8-3)22-53-38-17-27(15-33-42(55)29-14-24(5)35(50)19-30(29)43(33)56)59-46(38)48-40(53)41-49(61-48)47-39(54(41)23-26(9-4)13-11-7-2)18-28(60-47)16-34-44(57)31-20-36(51)37(52)21-32(31)45(34)58;1-18(2)6-8-47-32-13-21(11-27-36(49)23-10-20(5)29(44)15-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)9-7-19(3)4)14-22(54-41)12-28-38(51)25-16-30(45)31(46)17-26(25)39(28)52;1-6-18(3)16-47-32-11-21(9-27-36(49)23-8-20(5)29(44)13-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)17-19(4)7-2)12-22(54-41)10-28-38(51)25-14-30(45)31(46)15-26(25)39(28)52;1-2-23(20-42)35-27-10-4-6-12-29(27)37(45)31(35)16-25-18-33-39(47-25)40-34(41(33)14-8-3-9-15-41)19-26(48-40)17-32-36(24(21-43)22-44)28-11-5-7-13-30(28)38(32)46;1-2(3,4)5;1-2/h20-27,31-32H,6-19,28-29H2,1-5H3;14-21,25-26H,6-13,22-23H2,1-5H3;10-19H,6-9H2,1-5H3;8-15,18-19H,6-7,16-17H2,1-5H3;1,4-7,10-13,16-19H,3,8-9,14-15H2;1H3;1-2H3/b48-35-;33-15-;27-11-;27-9-;31-16-,32-17-,35-23?
• InChIKey: QXLPAKBFXODLMP-WGXBEBRFSA-N
• XLogP: 66.87
• TPSA: 418.07 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 46
• Heavy Atoms: 297
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4248.20
LogP ≤ 5	66.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane?

The IUPAC name of 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane (CID 165059150) is 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane.

What is the SMILES notation for 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane?

The canonical SMILES for 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane is C#CC(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)cc2C32CCCCC2)C(=O)c2ccccc21.CC.CC(F)(F)F.CCC(C)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(C)CC)c3c21.CCCCC(CC)Cn1c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)CCC3)sc2c2sc3c4sc(C5=C/C(=C6/C(=O)c7cc(C)c(F)cc7C6=O)CCC5)cc4n(CC(CC)CCCC)c3c21.CCCCC(CC)Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(/C=C5/C(=O)c6cc(C)c(F)cc6C5=O)cc4n(CC(CC)CCCC)c3c21.Cc1cc2c(cc1F)C(=O)/C(=C\c1cc3c(s1)c1sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(CCC(C)C)c4c1n3CCC(C)C)C2=O.

What is the InChIKey of 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane?

The InChIKey is QXLPAKBFXODLMP-WGXBEBRFSA-N. The full InChI is InChI=1S/C59H57F3N2O4S3.C49H45F3N2O4S3.2C43H33F3N2O4S3.C41H23N3O2S2.C2H3F3.C2H6/c1-6-10-14-31(8-3)28-63-44-26-46(33-16-12-18-35(21-33)48-52(65)37-20-30(5)41(60)23-38(37)53(48)66)69-56(44)58-50(63)51-59(71-58)57-45(64(51)29-32(9-4)15-11-7-2)27-47(70-57)34-17-13-19-36(22-34)49-54(67)39-24-42(61)43(62)25-40(39)55(49)68;1-6-10-12-25(8-3)22-53-38-17-27(15-33-42(55)29-14-24(5)35(50)19-30(29)43(33)56)59-46(38)48-40(53)41-49(61-48)47-39(54(41)23-26(9-4)13-11-7-2)18-28(60-47)16-34-44(57)31-20-36(51)37(52)21-32(31)45(34)58;1-18(2)6-8-47-32-13-21(11-27-36(49)23-10-20(5)29(44)15-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)9-7-19(3)4)14-22(54-41)12-28-38(51)25-16-30(45)31(46)17-26(25)39(28)52;1-6-18(3)16-47-32-11-21(9-27-36(49)23-8-20(5)29(44)13-24(23)37(27)50)53-40(32)42-34(47)35-43(55-42)41-33(48(35)17-19(4)7-2)12-22(54-41)10-28-38(51)25-14-30(45)31(46)15-26(25)39(28)52;1-2-23(20-42)35-27-10-4-6-12-29(27)37(45)31(35)16-25-18-33-39(47-25)40-34(41(33)14-8-3-9-15-41)19-26(48-40)17-32-36(24(21-43)22-44)28-11-5-7-13-30(28)38(32)46;1-2(3,4)5;1-2/h20-27,31-32H,6-19,28-29H2,1-5H3;14-21,25-26H,6-13,22-23H2,1-5H3;10-19H,6-9H2,1-5H3;8-15,18-19H,6-7,16-17H2,1-5H3;1,4-7,10-13,16-19H,3,8-9,14-15H2;1H3;1-2H3/b48-35-;33-15-;27-11-;27-9-;31-16-,32-17-,35-23?;;.

What are the key properties of 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane?

2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane has a molecular weight of 4248.20 g/mol, XLogP of 66.87, 46 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[10-[(Z)-[1-(1-cyanoprop-2-ynylidene)-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;(2Z)-2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(3-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[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-fluoro-6-methylindene-1,3-dione;ethane;1,1,1-trifluoroethane is sourced from PubChem (CID 165059150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).