2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile

C316H140F21N39O5S3 — CID 158034285

IUPAC2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile
SMILES[C-]#[N+]/C(=C1/c2ccccc2-c2c1c1c(c3c2/C(=C(\C#N)c2cccs2)c2ccccc2-3)/C(=C(\C#N)c2cccs2)c2ccccc2-1)c1cccs1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccc(C)cc1)-c1ccccc1/C3=C(/C#N)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccc1)-c1ccccc1/C3=C(/C#N)c1ccccc1)c1ccccc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccn1)-c1ccccc1/C3=C(/C#N)c1ccccn1)c1ccccn1.[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-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)[N+]#[C-])-c1ccccc1C3=C(C#N)C#N.[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\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3
InChIInChI=1S/C54H27F6N3.C51H27N3.C48H24N6.C45H21N3S3.C36H12N6.2C30H12F6N4O2.C22H5F3N10O/c1-29-15-17-30(18-16-29)41(27-61)43-36-10-4-6-12-38(36)46-49(43)45-37-11-5-3-9-35(37)44(42(28-62)31-19-23-33(24-20-31)53(55,56)57)50(45)47-39-13-7-8-14-40(39)48(51(46)47)52(63-2)32-21-25-34(26-22-32)54(58,59)60;1-54-51(33-21-9-4-10-22-33)47-39-28-16-15-27-38(39)46-49-42(40(29-52)31-17-5-2-6-18-31)34-23-11-13-25-36(34)44(49)48-43(41(30-53)32-19-7-3-8-20-32)35-24-12-14-26-37(35)45(48)50(46)47;1-51-48(38-22-10-13-25-54-38)44-33-19-7-6-18-32(33)43-46-39(34(26-49)36-20-8-11-23-52-36)28-14-2-4-16-30(28)41(46)45-40(35(27-50)37-21-9-12-24-53-37)29-15-3-5-17-31(29)42(45)47(43)44;1-48-45(35-19-10-22-51-35)41-30-16-7-6-15-29(30)40-43-36(31(23-46)33-17-8-20-49-33)25-11-2-4-13-27(25)38(43)42-37(32(24-47)34-18-9-21-50-34)26-12-3-5-14-28(26)39(42)44(40)41;1-41-26(17-39)29-21-10-4-7-13-24(21)32-34-28(19(15-37)16-38)20-9-3-6-12-23(20)31(34)35-30(27(18-40)42-2)22-11-5-8-14-25(22)33(35)36(29)32;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;1-8-6-30-18-14(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/h3-26H,1H3;2-28H;2-25H;2-22H;3-14H;2*5-10H,1-2H3;6-7H,1H3/b43-41+,44-42+,52-48-;42-40+,43-41+,51-47-;39-34+,40-35+,48-44-;36-31+,37-32+,45-41-;29-26-,30-27+;27-23+,28-24+;26-22-,27-23+;12-9+,13-10-
InChIKeyFHOBTNQQSSAVSN-DOCZDBLASA-N
MW5058.02 g/mol
LogP78.87
Rot. Bonds17

About 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile

2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile (PubChem CID 158034285) has the molecular formula C316H140F21N39O5S3 and a molecular weight of 5058.02 g/mol. Its IUPAC name is 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile
PubChem CID158034285
Molecular FormulaC316H140F21N39O5S3
Molecular Weight5058.02 g/mol
Exact Mass5054.07
IUPAC Name2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile
SMILES[C-]#[N+]/C(=C1/c2ccccc2-c2c1c1c(c3c2/C(=C(\C#N)c2cccs2)c2ccccc2-3)/C(=C(\C#N)c2cccs2)c2ccccc2-1)c1cccs1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccc(C)cc1)-c1ccccc1/C3=C(/C#N)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccc1)-c1ccccc1/C3=C(/C#N)c1ccccc1)c1ccccc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccn1)-c1ccccc1/C3=C(/C#N)c1ccccn1)c1ccccn1.[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-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)[N+]#[C-])-c1ccccc1C3=C(C#N)C#N.[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\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3
InChIInChI=1S/C54H27F6N3.C51H27N3.C48H24N6.C45H21N3S3.C36H12N6.2C30H12F6N4O2.C22H5F3N10O/c1-29-15-17-30(18-16-29)41(27-61)43-36-10-4-6-12-38(36)46-49(43)45-37-11-5-3-9-35(37)44(42(28-62)31-19-23-33(24-20-31)53(55,56)57)50(45)47-39-13-7-8-14-40(39)48(51(46)47)52(63-2)32-21-25-34(26-22-32)54(58,59)60;1-54-51(33-21-9-4-10-22-33)47-39-28-16-15-27-38(39)46-49-42(40(29-52)31-17-5-2-6-18-31)34-23-11-13-25-36(34)44(49)48-43(41(30-53)32-19-7-3-8-20-32)35-24-12-14-26-37(35)45(48)50(46)47;1-51-48(38-22-10-13-25-54-38)44-33-19-7-6-18-32(33)43-46-39(34(26-49)36-20-8-11-23-52-36)28-14-2-4-16-30(28)41(46)45-40(35(27-50)37-21-9-12-24-53-37)29-15-3-5-17-31(29)42(45)47(43)44;1-48-45(35-19-10-22-51-35)41-30-16-7-6-15-29(30)40-43-36(31(23-46)33-17-8-20-49-33)25-11-2-4-13-27(25)38(43)42-37(32(24-47)34-18-9-21-50-34)26-12-3-5-14-28(26)39(42)44(40)41;1-41-26(17-39)29-21-10-4-7-13-24(21)32-34-28(19(15-37)16-38)20-9-3-6-12-23(20)31(34)35-30(27(18-40)42-2)22-11-5-8-14-25(22)33(35)36(29)32;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;1-8-6-30-18-14(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/h3-26H,1H3;2-28H;2-25H;2-22H;3-14H;2*5-10H,1-2H3;6-7H,1H3/b43-41+,44-42+,52-48-;42-40+,43-41+,51-47-;39-34+,40-35+,48-44-;36-31+,37-32+,45-41-;29-26-,30-27+;27-23+,28-24+;26-22-,27-23+;12-9+,13-10-
InChIKeyFHOBTNQQSSAVSN-DOCZDBLASA-N
XLogP78.87
TPSA642.70 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds17
Heavy Atoms384
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005058.02
LogP ≤ 578.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile (CID 158034285) is 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile is [C-]#[N+]/C(=C1/c2ccccc2-c2c1c1c(c3c2/C(=C(\C#N)c2cccs2)c2ccccc2-3)/C(=C(\C#N)c2cccs2)c2ccccc2-1)c1cccs1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccc(C)cc1)-c1ccccc1/C3=C(/C#N)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccc1)-c1ccccc1/C3=C(/C#N)c1ccccc1)c1ccccc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccn1)-c1ccccc1/C3=C(/C#N)c1ccccn1)c1ccccn1.[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-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)[N+]#[C-])-c1ccccc1C3=C(C#N)C#N.[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\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3.
What is the InChIKey of 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile?
The InChIKey is FHOBTNQQSSAVSN-DOCZDBLASA-N. The full InChI is InChI=1S/C54H27F6N3.C51H27N3.C48H24N6.C45H21N3S3.C36H12N6.2C30H12F6N4O2.C22H5F3N10O/c1-29-15-17-30(18-16-29)41(27-61)43-36-10-4-6-12-38(36)46-49(43)45-37-11-5-3-9-35(37)44(42(28-62)31-19-23-33(24-20-31)53(55,56)57)50(45)47-39-13-7-8-14-40(39)48(51(46)47)52(63-2)32-21-25-34(26-22-32)54(58,59)60;1-54-51(33-21-9-4-10-22-33)47-39-28-16-15-27-38(39)46-49-42(40(29-52)31-17-5-2-6-18-31)34-23-11-13-25-36(34)44(49)48-43(41(30-53)32-19-7-3-8-20-32)35-24-12-14-26-37(35)45(48)50(46)47;1-51-48(38-22-10-13-25-54-38)44-33-19-7-6-18-32(33)43-46-39(34(26-49)36-20-8-11-23-52-36)28-14-2-4-16-30(28)41(46)45-40(35(27-50)37-21-9-12-24-53-37)29-15-3-5-17-31(29)42(45)47(43)44;1-48-45(35-19-10-22-51-35)41-30-16-7-6-15-29(30)40-43-36(31(23-46)33-17-8-20-49-33)25-11-2-4-13-27(25)38(43)42-37(32(24-47)34-18-9-21-50-34)26-12-3-5-14-28(26)39(42)44(40)41;1-41-26(17-39)29-21-10-4-7-13-24(21)32-34-28(19(15-37)16-38)20-9-3-6-12-23(20)31(34)35-30(27(18-40)42-2)22-11-5-8-14-25(22)33(35)36(29)32;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;1-8-6-30-18-14(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/h3-26H,1H3;2-28H;2-25H;2-22H;3-14H;2*5-10H,1-2H3;6-7H,1H3/b43-41+,44-42+,52-48-;42-40+,43-41+,51-47-;39-34+,40-35+,48-44-;36-31+,37-32+,45-41-;29-26-,30-27+;27-23+,28-24+;26-22-,27-23+;12-9+,13-10-.
What are the key properties of 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile?
2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile has a molecular weight of 5058.02 g/mol, XLogP of 78.87, 17 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(18Z,27E)-18,27-bis[cyano(isocyano)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenylidene]propanedinitrile;(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;(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;(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-2-yl)methylidene]-27-[isocyano(pyridin-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-2-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 158034285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).