(2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile

C204H76F24N38O7 — CID 169426570

IUPAC(2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)ccc2-c2c1cnc1c3c(cnc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1ccc1c3c(ccc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c(OC(F)(F)F)cc(C)cc21)-c1c(C)cc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c1cnc1c3c(cnc21)/C(=C(\C#N)[N+]#[C-])c1ccccc1-3.[C-]#[N+]/C(C#N)=C1\c2cc(C)c(C)cc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)c(OC(F)(F)F)cc1-3.[C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3cc4c(cc3cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)ccc1-4.[C-]#[N+]/C(C#N)=C1\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3
InChIInChI=1S/2C32H13F3N4O.2C30H12F6N4O2.C30H11F3N6.C28H10N6.C22H5F3N10O/c1-16-4-6-20-22-9-17-10-23-21-7-5-19(40-32(33,34)35)13-27(21)31(29(15-37)39-3)26(23)12-18(17)11-25(22)30(24(20)8-16)28(14-36)38-2;1-16-4-6-20-24(12-16)30(26(14-36)38-2)22-10-8-19-18(28(20)22)9-11-23-29(19)21-7-5-17(40-32(33,34)35)13-25(21)31(23)27(15-37)39-3;1-13-5-15-16-7-17-18-9-25(41-29(31,32)33)26(42-30(34,35)36)10-22(18)28(24(12-38)40-4)21(17)8-20(16)27(23(11-37)39-3)19(15)6-14(13)2;1-13-5-20-26(22(11-37)39-3)18-10-17-16(9-19(18)28(20)24(6-13)42-30(34,35)36)25-14(2)7-15(41-29(31,32)33)8-21(25)27(17)23(12-38)40-4;1-14-4-6-16-18(8-14)24(22(10-34)36-2)20-12-38-29-27-17-7-5-15(30(31,32)33)9-19(17)25(23(11-35)37-3)21(27)13-39-28(29)26(16)20;1-31-21(11-29)23-15-7-3-5-9-17(15)25-19(23)13-33-28-26-18-10-6-4-8-16(18)24(22(12-30)32-2)20(26)14-34-27(25)28;1-8-6-30-18-14(32-8)12(9(4-26)28-2)16-20(18)35-21-17(34-16)13(10(5-27)29-3)15-19(21)31-7-11(33-15)36-22(23,24)25/h2*4-13H,1H3;2*5-10H,1-2H3;4-9,12-13H,1H3;3-10,13-14H;6-7H,1H3/b30-28+,31-29+;30-26-,31-27+;27-23+,28-24+;26-22-,27-23+;24-22+,25-23-;23-21-,24-22+;12-9+,13-10-
InChIKeyJSYJXSRCHMCHMV-ODFGFUDYSA-N
MW3627.06 g/mol
LogP50.70
Rot. Bonds7

About (2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 169426570) has the molecular formula C204H76F24N38O7 and a molecular weight of 3627.06 g/mol. Its IUPAC name is (2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile
PubChem CID169426570
Molecular FormulaC204H76F24N38O7
Molecular Weight3627.06 g/mol
Exact Mass3624.64
IUPAC Name(2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)ccc2-c2c1cnc1c3c(cnc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1ccc1c3c(ccc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c(OC(F)(F)F)cc(C)cc21)-c1c(C)cc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c1cnc1c3c(cnc21)/C(=C(\C#N)[N+]#[C-])c1ccccc1-3.[C-]#[N+]/C(C#N)=C1\c2cc(C)c(C)cc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)c(OC(F)(F)F)cc1-3.[C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3cc4c(cc3cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)ccc1-4.[C-]#[N+]/C(C#N)=C1\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3
InChIInChI=1S/2C32H13F3N4O.2C30H12F6N4O2.C30H11F3N6.C28H10N6.C22H5F3N10O/c1-16-4-6-20-22-9-17-10-23-21-7-5-19(40-32(33,34)35)13-27(21)31(29(15-37)39-3)26(23)12-18(17)11-25(22)30(24(20)8-16)28(14-36)38-2;1-16-4-6-20-24(12-16)30(26(14-36)38-2)22-10-8-19-18(28(20)22)9-11-23-29(19)21-7-5-17(40-32(33,34)35)13-25(21)31(23)27(15-37)39-3;1-13-5-15-16-7-17-18-9-25(41-29(31,32)33)26(42-30(34,35)36)10-22(18)28(24(12-38)40-4)21(17)8-20(16)27(23(11-37)39-3)19(15)6-14(13)2;1-13-5-20-26(22(11-37)39-3)18-10-17-16(9-19(18)28(20)24(6-13)42-30(34,35)36)25-14(2)7-15(41-29(31,32)33)8-21(25)27(17)23(12-38)40-4;1-14-4-6-16-18(8-14)24(22(10-34)36-2)20-12-38-29-27-17-7-5-15(30(31,32)33)9-19(17)25(23(11-35)37-3)21(27)13-39-28(29)26(16)20;1-31-21(11-29)23-15-7-3-5-9-17(15)25-19(23)13-33-28-26-18-10-6-4-8-16(18)24(22(12-30)32-2)20(26)14-34-27(25)28;1-8-6-30-18-14(32-8)12(9(4-26)28-2)16-20(18)35-21-17(34-16)13(10(5-27)29-3)15-19(21)31-7-11(33-15)36-22(23,24)25/h2*4-13H,1H3;2*5-10H,1-2H3;4-9,12-13H,1H3;3-10,13-14H;6-7H,1H3/b30-28+,31-29+;30-26-,31-27+;27-23+,28-24+;26-22-,27-23+;24-22+,25-23-;23-21-,24-22+;12-9+,13-10-
InChIKeyJSYJXSRCHMCHMV-ODFGFUDYSA-N
XLogP50.70
TPSA587.61 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds7
Heavy Atoms273
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003627.06
LogP ≤ 550.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Analyze (2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile with MolForge

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What is the IUPAC name of (2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile (CID 169426570) is (2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)ccc2-c2c1cnc1c3c(cnc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1ccc1c3c(ccc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c(OC(F)(F)F)cc(C)cc21)-c1c(C)cc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c1cnc1c3c(cnc21)/C(=C(\C#N)[N+]#[C-])c1ccccc1-3.[C-]#[N+]/C(C#N)=C1\c2cc(C)c(C)cc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)c(OC(F)(F)F)cc1-3.[C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3cc4c(cc3cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)ccc1-4.[C-]#[N+]/C(C#N)=C1\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3.
What is the InChIKey of (2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile?
The InChIKey is JSYJXSRCHMCHMV-ODFGFUDYSA-N. The full InChI is InChI=1S/2C32H13F3N4O.2C30H12F6N4O2.C30H11F3N6.C28H10N6.C22H5F3N10O/c1-16-4-6-20-22-9-17-10-23-21-7-5-19(40-32(33,34)35)13-27(21)31(29(15-37)39-3)26(23)12-18(17)11-25(22)30(24(20)8-16)28(14-36)38-2;1-16-4-6-20-24(12-16)30(26(14-36)38-2)22-10-8-19-18(28(20)22)9-11-23-29(19)21-7-5-17(40-32(33,34)35)13-25(21)31(23)27(15-37)39-3;1-13-5-15-16-7-17-18-9-25(41-29(31,32)33)26(42-30(34,35)36)10-22(18)28(24(12-38)40-4)21(17)8-20(16)27(23(11-37)39-3)19(15)6-14(13)2;1-13-5-20-26(22(11-37)39-3)18-10-17-16(9-19(18)28(20)24(6-13)42-30(34,35)36)25-14(2)7-15(41-29(31,32)33)8-21(25)27(17)23(12-38)40-4;1-14-4-6-16-18(8-14)24(22(10-34)36-2)20-12-38-29-27-17-7-5-15(30(31,32)33)9-19(17)25(23(11-35)37-3)21(27)13-39-28(29)26(16)20;1-31-21(11-29)23-15-7-3-5-9-17(15)25-19(23)13-33-28-26-18-10-6-4-8-16(18)24(22(12-30)32-2)20(26)14-34-27(25)28;1-8-6-30-18-14(32-8)12(9(4-26)28-2)16-20(18)35-21-17(34-16)13(10(5-27)29-3)15-19(21)31-7-11(33-15)36-22(23,24)25/h2*4-13H,1H3;2*5-10H,1-2H3;4-9,12-13H,1H3;3-10,13-14H;6-7H,1H3/b30-28+,31-29+;30-26-,31-27+;27-23+,28-24+;26-22-,27-23+;24-22+,25-23-;23-21-,24-22+;12-9+,13-10-.
What are the key properties of (2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 3627.06 g/mol, XLogP of 50.70, 7 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(21E)-21-[cyano(isocyano)methylidene]-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethoxy)-9-hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(21Z)-21-[cyano(isocyano)methylidene]-6-methyl-18-(trifluoromethyl)-12,24-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3(8),4,6,10,12,14(22),15(20),16,18,23-undecaen-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 169426570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).