(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

C217H73F34N37O8 — CID 172963138

About (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (PubChem CID 172963138) has the molecular formula C217H73F34N37O8 and a molecular weight of 3972.15 g/mol. Its IUPAC name is (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.

Molecular Properties

• Compound Name: (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
• PubChem CID: 172963138
• Molecular Formula: C217H73F34N37O8
• Molecular Weight: 3972.15 g/mol
• Exact Mass: 3969.59
• IUPAC Name: (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
• SMILES: CCOC(=O)/C(C)=C1/c2cc(F)ccc2-c2nc3c(cc21)-c1ccc(F)cc1/C3=C(/C)C(=O)OCC.O=C1C(=C2c3cc(F)ccc3-c3nc4c(cc32)-c2ccc(F)cc2C4=C2C(=O)c3ccccc3C2=O)C(=O)c2ccccc21.[C-]#[N+]/C(C#N)=C1/c2cc(F)cc(F)c2-c2nc3c(nc21)-c1c(F)cc(F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(-c3ccccc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccccc2)cc1/C3=N\C#N.[C-]#[N+]/C(C#N)=C1\c2cc3c(nc2-c2c(C)cc(C(F)(F)F)cc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)cc(C(F)(F)F)c1-3.[C-]#[N+]/C(C#N)=C1\c2nc3c(nc2-c2c(F)c(F)c(F)c(F)c21)/C(=C(\C#N)[N+]#[C-])c1c(F)c(F)c(F)c(F)c1-3.[C-]#[N+]/N=c1/c2nc3c(nc2c2c(F)c(F)c(F)c(F)c12)/c(=N\C#N)c1c(F)c(F)c(F)c(F)c13.[C-]#[N+]/N=c1\c2cc(F)cc(F)c2c2nc3/c(=N/C#N)c4cc(F)cc(F)c4c3nc12
• InChI: InChI=1S/C37H15F2NO4.C34H16N6.C29H11F6N5.C29H23F2NO4.C24F8N6.C24H4F4N6.C20F8N6.C20H4F4N6/c38-16-9-11-18-24(13-16)29(31-36(43)22-7-3-4-8-23(22)37(31)44)33-26(18)15-27-28(25-14-17(39)10-12-19(25)32(27)40-33)30-34(41)20-5-1-2-6-21(20)35(30)42;1-37-28(18-35)29-26-16-22(20-8-4-2-5-9-20)12-14-24(26)31-33(29)39-32-25-15-13-23(21-10-6-3-7-11-21)17-27(25)30(38-19-36)34(32)40-31;1-12-5-15-23(19(6-12)29(33,34)35)17-9-18-24(20(10-36)38-3)16-8-14(28(30,31)32)7-13(2)22(16)26(18)40-27(17)25(15)21(11-37)39-4;1-5-35-28(33)14(3)24-21-12-17(31)8-10-19(21)26-23(24)13-22-18-9-7-16(30)11-20(18)25(27(22)32-26)15(4)29(34)36-6-2;1-35-5(3-33)7-9-11(15(27)19(31)17(29)13(9)25)23-21(7)37-24-12-10(14(26)18(30)20(32)16(12)28)8(22(24)38-23)6(4-34)36-2;1-31-15(7-29)19-11-3-9(25)5-13(27)17(11)21-23(19)33-22-18-12(4-10(26)6-14(18)28)20(24(22)34-21)16(8-30)32-2;1-30-34-18-6-5(9(23)13(27)14(28)10(6)24)17-20(18)33-16-4-3(15(31-2-29)19(16)32-17)7(21)11(25)12(26)8(4)22;1-26-30-16-10-3-8(22)5-12(24)14(10)18-20(16)29-17-13-9(2-7(21)4-11(13)23)15(27-6-25)19(17)28-18/h1-15H;2-17H;5-9H,1-2H3;7-13H,5-6H2,1-4H3;;3-6H;;2-5H/b;29-28+,38-30+;24-20-,25-21+;24-14-,25-15+;7-5-,8-6+;19-15-,20-16+;31-15-,34-18+;27-15+,30-16+
• InChIKey: LAJQZHGCEQZPOO-FPSCBNCJSA-N
• XLogP: 47.75
• TPSA: 627.39 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 6
• Heavy Atoms: 296
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3972.15
LogP ≤ 5	47.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

The IUPAC name of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (CID 172963138) is (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.

What is the SMILES notation for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

The canonical SMILES for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is CCOC(=O)/C(C)=C1/c2cc(F)ccc2-c2nc3c(cc21)-c1ccc(F)cc1/C3=C(/C)C(=O)OCC.O=C1C(=C2c3cc(F)ccc3-c3nc4c(cc32)-c2ccc(F)cc2C4=C2C(=O)c3ccccc3C2=O)C(=O)c2ccccc21.[C-]#[N+]/C(C#N)=C1/c2cc(F)cc(F)c2-c2nc3c(nc21)-c1c(F)cc(F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(-c3ccccc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccccc2)cc1/C3=N\C#N.[C-]#[N+]/C(C#N)=C1\c2cc3c(nc2-c2c(C)cc(C(F)(F)F)cc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)cc(C(F)(F)F)c1-3.[C-]#[N+]/C(C#N)=C1\c2nc3c(nc2-c2c(F)c(F)c(F)c(F)c21)/C(=C(\C#N)[N+]#[C-])c1c(F)c(F)c(F)c(F)c1-3.[C-]#[N+]/N=c1/c2nc3c(nc2c2c(F)c(F)c(F)c(F)c12)/c(=N\C#N)c1c(F)c(F)c(F)c(F)c13.[C-]#[N+]/N=c1\c2cc(F)cc(F)c2c2nc3/c(=N/C#N)c4cc(F)cc(F)c4c3nc12.

What is the InChIKey of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

The InChIKey is LAJQZHGCEQZPOO-FPSCBNCJSA-N. The full InChI is InChI=1S/C37H15F2NO4.C34H16N6.C29H11F6N5.C29H23F2NO4.C24F8N6.C24H4F4N6.C20F8N6.C20H4F4N6/c38-16-9-11-18-24(13-16)29(31-36(43)22-7-3-4-8-23(22)37(31)44)33-26(18)15-27-28(25-14-17(39)10-12-19(25)32(27)40-33)30-34(41)20-5-1-2-6-21(20)35(30)42;1-37-28(18-35)29-26-16-22(20-8-4-2-5-9-20)12-14-24(26)31-33(29)39-32-25-15-13-23(21-10-6-3-7-11-21)17-27(25)30(38-19-36)34(32)40-31;1-12-5-15-23(19(6-12)29(33,34)35)17-9-18-24(20(10-36)38-3)16-8-14(28(30,31)32)7-13(2)22(16)26(18)40-27(17)25(15)21(11-37)39-4;1-5-35-28(33)14(3)24-21-12-17(31)8-10-19(21)26-23(24)13-22-18-9-7-16(30)11-20(18)25(27(22)32-26)15(4)29(34)36-6-2;1-35-5(3-33)7-9-11(15(27)19(31)17(29)13(9)25)23-21(7)37-24-12-10(14(26)18(30)20(32)16(12)28)8(22(24)38-23)6(4-34)36-2;1-31-15(7-29)19-11-3-9(25)5-13(27)17(11)21-23(19)33-22-18-12(4-10(26)6-14(18)28)20(24(22)34-21)16(8-30)32-2;1-30-34-18-6-5(9(23)13(27)14(28)10(6)24)17-20(18)33-16-4-3(15(31-2-29)19(16)32-17)7(21)11(25)12(26)8(4)22;1-26-30-16-10-3-8(22)5-12(24)14(10)18-20(16)29-17-13-9(2-7(21)4-11(13)23)15(27-6-25)19(17)28-18/h1-15H;2-17H;5-9H,1-2H3;7-13H,5-6H2,1-4H3;;3-6H;;2-5H/b;29-28+,38-30+;24-20-,25-21+;24-14-,25-15+;7-5-,8-6+;19-15-,20-16+;31-15-,34-18+;27-15+,30-16+.

What are the key properties of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide has a molecular weight of 3972.15 g/mol, XLogP of 47.75, 6 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5,17-dimethyl-7,15-bis(trifluoromethyl)-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]-2-isocyanoacetonitrile;[(20E)-20-[cyano(isocyano)methylidene]-7,17-diphenyl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,6,7,8,15,16,17,18-octafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;2-[10-(1,3-dioxoinden-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]indene-1,3-dione;ethyl (2E)-2-[(10Z)-10-(1-ethoxy-1-oxopropan-2-ylidene)-7,17-difluoro-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-20-ylidene]propanoate;[(20E)-5,6,7,8,15,16,17,18-octafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide;[(20E)-5,7,15,17-tetrafluoro-20-isocyanoimino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is sourced from PubChem (CID 172963138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).