4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile

C244H90F6N44O2S10 — CID 158460037

IUPAC4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile
SMILES[2H]c1ccc2c(c1)/C(=C(\C#N)[N+]#[C-])c1sc3c(c1-2)-c1ccc([2H])cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)cc3)ccc2-c2c1sc1c2-c2ccc(-c3ccc([N+]#[C-])cc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccccc3)ccc2-c2c1sc1c2-c2ccc(-c3ccccc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccccn3)ccc2-c2c1sc1c2-c2ccc(-c3ccccn3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccs3)ccc2-c2c1sc1c2-c2ccc(-c3cccs3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccncc3)ccc2-c2c1sc1c2-c2ccc(-c3ccncc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)cnc2-c2c1sc1c2-c2ncc(C)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2nc(OC(F)(F)F)cnc2-c2c1sc1c2-c2ncc(C)nc2/C1=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H14N6S.C36H16N4S.2C34H14N6S.C32H12N4S3.C24H7F3N6OS.C24H8N4S.C22H5F3N8OS/c1-42-26-12-8-23(9-13-26)25-11-15-28-30(17-25)34(32(20-41)44-3)38-36(28)35-27-14-10-24(22-6-4-21(18-39)5-7-22)16-29(27)33(37(35)45-38)31(19-40)43-2;1-39-29(19-37)31-27-17-23(21-9-5-3-6-10-21)13-15-25(27)33-34-26-16-14-24(22-11-7-4-8-12-22)18-28(26)32(30(20-38)40-2)36(34)41-35(31)33;1-37-27(17-35)29-25-15-21(19-7-11-39-12-8-19)3-5-23(25)31-32-24-6-4-22(20-9-13-40-14-10-20)16-26(24)30(28(18-36)38-2)34(32)41-33(29)31;1-37-27(17-35)29-23-15-19(25-7-3-5-13-39-25)9-11-21(23)31-32-22-12-10-20(26-8-4-6-14-40-26)16-24(22)30(28(18-36)38-2)34(32)41-33(29)31;1-35-23(15-33)27-21-13-17(25-5-3-11-37-25)7-9-19(21)29-30-20-10-8-18(26-6-4-12-38-26)14-22(20)28(24(16-34)36-2)32(30)39-31(27)29;1-10-4-12-16(14(6-28)30-2)22-18(20(12)32-8-10)19-21-13(5-11(9-33-21)34-24(25,26)27)17(23(19)35-22)15(7-29)31-3;1-27-17(11-25)19-13-7-3-5-9-15(13)21-22-16-10-6-4-8-14(16)20(18(12-26)28-2)24(22)29-23(19)21;1-8-6-30-16-14-15-17-19(33-11(7-31-17)34-22(23,24)25)13(10(5-27)29-3)21(15)35-20(14)12(18(16)32-8)9(4-26)28-2/h4-17H;3-18H;2*3-16H;3-14H;4-5,8-9H,1H3;3-10H;6-7H,1H3/b33-31-,34-32+;31-29-,32-30+;2*29-27-,30-28+;27-23-,28-24+;16-14+,17-15-;19-17-,20-18+;12-9+,13-10-/i;;;;;;3D,4D;
InChIKeyHFBCDEIJQWXOSC-YGPGEEDHSA-N
MW4106.38 g/mol
LogP62.49
Rot. Bonds12

About 4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile

4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 158460037) has the molecular formula C244H90F6N44O2S10 and a molecular weight of 4106.38 g/mol. Its IUPAC name is 4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile
PubChem CID158460037
Molecular FormulaC244H90F6N44O2S10
Molecular Weight4106.38 g/mol
Exact Mass4102.55
IUPAC Name4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile
SMILES[2H]c1ccc2c(c1)/C(=C(\C#N)[N+]#[C-])c1sc3c(c1-2)-c1ccc([2H])cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)cc3)ccc2-c2c1sc1c2-c2ccc(-c3ccc([N+]#[C-])cc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccccc3)ccc2-c2c1sc1c2-c2ccc(-c3ccccc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccccn3)ccc2-c2c1sc1c2-c2ccc(-c3ccccn3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccs3)ccc2-c2c1sc1c2-c2ccc(-c3cccs3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccncc3)ccc2-c2c1sc1c2-c2ccc(-c3ccncc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)cnc2-c2c1sc1c2-c2ncc(C)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2nc(OC(F)(F)F)cnc2-c2c1sc1c2-c2ncc(C)nc2/C1=C(/C#N)[N+]#[C-]
InChIInChI=1S/C38H14N6S.C36H16N4S.2C34H14N6S.C32H12N4S3.C24H7F3N6OS.C24H8N4S.C22H5F3N8OS/c1-42-26-12-8-23(9-13-26)25-11-15-28-30(17-25)34(32(20-41)44-3)38-36(28)35-27-14-10-24(22-6-4-21(18-39)5-7-22)16-29(27)33(37(35)45-38)31(19-40)43-2;1-39-29(19-37)31-27-17-23(21-9-5-3-6-10-21)13-15-25(27)33-34-26-16-14-24(22-11-7-4-8-12-22)18-28(26)32(30(20-38)40-2)36(34)41-35(31)33;1-37-27(17-35)29-25-15-21(19-7-11-39-12-8-19)3-5-23(25)31-32-24-6-4-22(20-9-13-40-14-10-20)16-26(24)30(28(18-36)38-2)34(32)41-33(29)31;1-37-27(17-35)29-23-15-19(25-7-3-5-13-39-25)9-11-21(23)31-32-22-12-10-20(26-8-4-6-14-40-26)16-24(22)30(28(18-36)38-2)34(32)41-33(29)31;1-35-23(15-33)27-21-13-17(25-5-3-11-37-25)7-9-19(21)29-30-20-10-8-18(26-6-4-12-38-26)14-22(20)28(24(16-34)36-2)32(30)39-31(27)29;1-10-4-12-16(14(6-28)30-2)22-18(20(12)32-8-10)19-21-13(5-11(9-33-21)34-24(25,26)27)17(23(19)35-22)15(7-29)31-3;1-27-17(11-25)19-13-7-3-5-9-15(13)21-22-16-10-6-4-8-14(16)20(18(12-26)28-2)24(22)29-23(19)21;1-8-6-30-16-14-15-17-19(33-11(7-31-17)34-22(23,24)25)13(10(5-27)29-3)21(15)35-20(14)12(18(16)32-8)9(4-26)28-2/h4-17H;3-18H;2*3-16H;3-14H;4-5,8-9H,1H3;3-10H;6-7H,1H3/b33-31-,34-32+;31-29-,32-30+;2*29-27-,30-28+;27-23-,28-24+;16-14+,17-15-;19-17-,20-18+;12-9+,13-10-/i;;;;;;3D,4D;
InChIKeyHFBCDEIJQWXOSC-YGPGEEDHSA-N
XLogP62.49
TPSA625.91 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds12
Heavy Atoms306
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004106.38
LogP ≤ 562.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Analyze 4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile (CID 158460037) is 4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile is [2H]c1ccc2c(c1)/C(=C(\C#N)[N+]#[C-])c1sc3c(c1-2)-c1ccc([2H])cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)cc3)ccc2-c2c1sc1c2-c2ccc(-c3ccc([N+]#[C-])cc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccccc3)ccc2-c2c1sc1c2-c2ccc(-c3ccccc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccccn3)ccc2-c2c1sc1c2-c2ccc(-c3ccccn3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccs3)ccc2-c2c1sc1c2-c2ccc(-c3cccs3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccncc3)ccc2-c2c1sc1c2-c2ccc(-c3ccncc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)cnc2-c2c1sc1c2-c2ncc(C)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2nc(OC(F)(F)F)cnc2-c2c1sc1c2-c2ncc(C)nc2/C1=C(/C#N)[N+]#[C-].
What is the InChIKey of 4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile?
The InChIKey is HFBCDEIJQWXOSC-YGPGEEDHSA-N. The full InChI is InChI=1S/C38H14N6S.C36H16N4S.2C34H14N6S.C32H12N4S3.C24H7F3N6OS.C24H8N4S.C22H5F3N8OS/c1-42-26-12-8-23(9-13-26)25-11-15-28-30(17-25)34(32(20-41)44-3)38-36(28)35-27-14-10-24(22-6-4-21(18-39)5-7-22)16-29(27)33(37(35)45-38)31(19-40)43-2;1-39-29(19-37)31-27-17-23(21-9-5-3-6-10-21)13-15-25(27)33-34-26-16-14-24(22-11-7-4-8-12-22)18-28(26)32(30(20-38)40-2)36(34)41-35(31)33;1-37-27(17-35)29-25-15-21(19-7-11-39-12-8-19)3-5-23(25)31-32-24-6-4-22(20-9-13-40-14-10-20)16-26(24)30(28(18-36)38-2)34(32)41-33(29)31;1-37-27(17-35)29-23-15-19(25-7-3-5-13-39-25)9-11-21(23)31-32-22-12-10-20(26-8-4-6-14-40-26)16-24(22)30(28(18-36)38-2)34(32)41-33(29)31;1-35-23(15-33)27-21-13-17(25-5-3-11-37-25)7-9-19(21)29-30-20-10-8-18(26-6-4-12-38-26)14-22(20)28(24(16-34)36-2)32(30)39-31(27)29;1-10-4-12-16(14(6-28)30-2)22-18(20(12)32-8-10)19-21-13(5-11(9-33-21)34-24(25,26)27)17(23(19)35-22)15(7-29)31-3;1-27-17(11-25)19-13-7-3-5-9-15(13)21-22-16-10-6-4-8-14(16)20(18(12-26)28-2)24(22)29-23(19)21;1-8-6-30-16-14-15-17-19(33-11(7-31-17)34-22(23,24)25)13(10(5-27)29-3)21(15)35-20(14)12(18(16)32-8)9(4-26)28-2/h4-17H;3-18H;2*3-16H;3-14H;4-5,8-9H,1H3;3-10H;6-7H,1H3/b33-31-,34-32+;31-29-,32-30+;2*29-27-,30-28+;27-23-,28-24+;16-14+,17-15-;19-17-,20-18+;12-9+,13-10-/i;;;;;;3D,4D;.
What are the key properties of 4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile?
4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 4106.38 g/mol, XLogP of 62.49, 12 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9Z,13E)-9,13-bis[cyano(isocyano)methylidene]-16-(4-isocyanophenyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-6-yl]benzonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dideuterio-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-diphenyl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dipyridin-4-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-dithiophen-2-yl-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-methyl-16-(trifluoromethoxy)-11-thia-4,7,15,18-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14,16,18-octaen-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 158460037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).