(2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile

C332H146F40N40O4 — CID 160539709

IUPAC(2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile
SMILES[C-]#[N+]/C(=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2c1ccc1c2-c2ccc(-c3ccc(C)cc3)cc2/C1=C(\C)C#N)C(F)(F)F.[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2cc(C)cc(C)c2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2cc(C)cc(F)c2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2c1ccc1c2-c2ccc(-c3ccc(C)cc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)c(F)c2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1cc1c(c2F)-c2ccc(C)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2ncc(-c4ccc(C)c(F)c4)cc21)-c1ncc(-c2ccc(C(F)(F)F)c(F)c2)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)ccc1-3
InChIInChI=1S/C40H18F6N6.C40H22F6N2.C40H17F5N4O.C40H19F3N4O.C40H19F3N4.2C38H15F5N6.C28H10F4N4O.C28H11F3N4O/c1-19-9-20(2)11-23(10-19)21-5-7-27-29(14-21)33(31(17-47)49-3)37-35(27)51-36-28-8-6-22(15-30(28)34(38(36)52-37)32(18-48)50-4)24-12-25(39(41,42)43)16-26(13-24)40(44,45)46;1-21-4-6-23(7-5-21)25-10-14-28-32(18-25)34(22(2)20-47)30-16-17-31-36(35(28)30)29-15-11-26(24-8-12-27(13-9-24)39(41,42)43)19-33(29)37(31)38(48-3)40(44,45)46;1-20-4-5-23(14-33(20)41)21-6-9-25-27-16-28-26-10-7-22(24-8-11-37(34(42)15-24)50-40(43,44)45)13-30(26)39(36(19-47)49-3)32(28)17-31(27)38(29(25)12-21)35(18-46)48-2;1-22-4-6-23(7-5-22)25-10-14-28-30-18-31-29-15-11-26(24-8-12-27(13-9-24)48-40(41,42)43)17-33(29)39(37(21-45)47-3)35(31)19-34(30)38(32(28)16-25)36(20-44)46-2;1-22-4-6-23(7-5-22)25-10-14-28-32(18-25)36(34(20-44)46-2)30-16-17-31-37(35(21-45)47-3)33-19-26(11-15-29(33)39(31)38(28)30)24-8-12-27(13-9-24)40(41,42)43;1-18-8-21(11-24(39)9-18)19-4-6-26-28(13-19)32(30(16-44)46-2)36-34(26)48-35-27-7-5-20(22-10-23(38(41,42)43)15-25(40)12-22)14-29(27)33(37(35)49-36)31(17-45)47-3;1-18-4-5-19(10-30(18)39)21-8-27-34(32(14-44)46-2)23-12-24-26(13-25(23)36(27)48-16-21)37-28(35(24)33(15-45)47-3)9-22(17-49-37)20-6-7-29(31(40)11-20)38(41,42)43;1-13-4-6-15-17(8-13)23(21(11-33)35-2)19-10-20-24(22(12-34)36-3)18-9-14(37-28(30,31)32)5-7-16(18)26(20)27(29)25(15)19;1-14-4-6-16-18-10-19-17-7-5-15(36-28(29,30)31)9-21(17)27(25(13-33)35-3)23(19)11-22(18)26(20(16)8-14)24(12-32)34-2/h5-16H,1-2H3;4-19H,1-2H3;4-17H,1H3;4-19H,1H3;4-19H,1H3;4-15H,1H3;4-13,16-17H,1H3;4-10H,1H3;4-11H,1H3/b33-31+,34-32-;34-22+,38-37+;38-35+,39-36-;38-36+,39-37-;36-34-,37-35+;32-30+,33-31-;34-32-,35-33+;23-21+,24-22-;26-24+,27-25-
InChIKeyQWPVQFJQKDYDAI-QLNLRKOESA-N
MW5519.02 g/mol
LogP89.12
Rot. Bonds18

About (2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile

(2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile (PubChem CID 160539709) has the molecular formula C332H146F40N40O4 and a molecular weight of 5519.02 g/mol. Its IUPAC name is (2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile
PubChem CID160539709
Molecular FormulaC332H146F40N40O4
Molecular Weight5519.02 g/mol
Exact Mass5515.18
IUPAC Name(2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile
SMILES[C-]#[N+]/C(=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2c1ccc1c2-c2ccc(-c3ccc(C)cc3)cc2/C1=C(\C)C#N)C(F)(F)F.[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2cc(C)cc(C)c2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2cc(C)cc(F)c2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2c1ccc1c2-c2ccc(-c3ccc(C)cc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)c(F)c2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1cc1c(c2F)-c2ccc(C)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2ncc(-c4ccc(C)c(F)c4)cc21)-c1ncc(-c2ccc(C(F)(F)F)c(F)c2)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)ccc1-3
InChIInChI=1S/C40H18F6N6.C40H22F6N2.C40H17F5N4O.C40H19F3N4O.C40H19F3N4.2C38H15F5N6.C28H10F4N4O.C28H11F3N4O/c1-19-9-20(2)11-23(10-19)21-5-7-27-29(14-21)33(31(17-47)49-3)37-35(27)51-36-28-8-6-22(15-30(28)34(38(36)52-37)32(18-48)50-4)24-12-25(39(41,42)43)16-26(13-24)40(44,45)46;1-21-4-6-23(7-5-21)25-10-14-28-32(18-25)34(22(2)20-47)30-16-17-31-36(35(28)30)29-15-11-26(24-8-12-27(13-9-24)39(41,42)43)19-33(29)37(31)38(48-3)40(44,45)46;1-20-4-5-23(14-33(20)41)21-6-9-25-27-16-28-26-10-7-22(24-8-11-37(34(42)15-24)50-40(43,44)45)13-30(26)39(36(19-47)49-3)32(28)17-31(27)38(29(25)12-21)35(18-46)48-2;1-22-4-6-23(7-5-22)25-10-14-28-30-18-31-29-15-11-26(24-8-12-27(13-9-24)48-40(41,42)43)17-33(29)39(37(21-45)47-3)35(31)19-34(30)38(32(28)16-25)36(20-44)46-2;1-22-4-6-23(7-5-22)25-10-14-28-32(18-25)36(34(20-44)46-2)30-16-17-31-37(35(21-45)47-3)33-19-26(11-15-29(33)39(31)38(28)30)24-8-12-27(13-9-24)40(41,42)43;1-18-8-21(11-24(39)9-18)19-4-6-26-28(13-19)32(30(16-44)46-2)36-34(26)48-35-27-7-5-20(22-10-23(38(41,42)43)15-25(40)12-22)14-29(27)33(37(35)49-36)31(17-45)47-3;1-18-4-5-19(10-30(18)39)21-8-27-34(32(14-44)46-2)23-12-24-26(13-25(23)36(27)48-16-21)37-28(35(24)33(15-45)47-3)9-22(17-49-37)20-6-7-29(31(40)11-20)38(41,42)43;1-13-4-6-15-17(8-13)23(21(11-33)35-2)19-10-20-24(22(12-34)36-3)18-9-14(37-28(30,31)32)5-7-16(18)26(20)27(29)25(15)19;1-14-4-6-16-18-10-19-17-7-5-15(36-28(29,30)31)9-21(17)27(25(13-33)35-3)23(19)11-22(18)26(20(16)8-14)24(12-32)34-2/h5-16H,1-2H3;4-19H,1-2H3;4-17H,1H3;4-19H,1H3;4-19H,1H3;4-15H,1H3;4-13,16-17H,1H3;4-10H,1H3;4-11H,1H3/b33-31+,34-32-;34-22+,38-37+;38-35+,39-36-;38-36+,39-37-;36-34-,37-35+;32-30+,33-31-;34-32-,35-33+;23-21+,24-22-;26-24+,27-25-
InChIKeyQWPVQFJQKDYDAI-QLNLRKOESA-N
XLogP89.12
TPSA592.81 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms416
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005519.02
LogP ≤ 589.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze (2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile?
The IUPAC name of (2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile (CID 160539709) is (2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile?
The canonical SMILES for (2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile is [C-]#[N+]/C(=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2c1ccc1c2-c2ccc(-c3ccc(C)cc3)cc2/C1=C(\C)C#N)C(F)(F)F.[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2cc(C)cc(C)c2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2cc(C)cc(F)c2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2c1ccc1c2-c2ccc(-c3ccc(C)cc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)c(F)c2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(C)cc2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1cc1c(c2F)-c2ccc(C)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2ncc(-c4ccc(C)c(F)c4)cc21)-c1ncc(-c2ccc(C(F)(F)F)c(F)c2)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)ccc1-3.
What is the InChIKey of (2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile?
The InChIKey is QWPVQFJQKDYDAI-QLNLRKOESA-N. The full InChI is InChI=1S/C40H18F6N6.C40H22F6N2.C40H17F5N4O.C40H19F3N4O.C40H19F3N4.2C38H15F5N6.C28H10F4N4O.C28H11F3N4O/c1-19-9-20(2)11-23(10-19)21-5-7-27-29(14-21)33(31(17-47)49-3)37-35(27)51-36-28-8-6-22(15-30(28)34(38(36)52-37)32(18-48)50-4)24-12-25(39(41,42)43)16-26(13-24)40(44,45)46;1-21-4-6-23(7-5-21)25-10-14-28-32(18-25)34(22(2)20-47)30-16-17-31-36(35(28)30)29-15-11-26(24-8-12-27(13-9-24)39(41,42)43)19-33(29)37(31)38(48-3)40(44,45)46;1-20-4-5-23(14-33(20)41)21-6-9-25-27-16-28-26-10-7-22(24-8-11-37(34(42)15-24)50-40(43,44)45)13-30(26)39(36(19-47)49-3)32(28)17-31(27)38(29(25)12-21)35(18-46)48-2;1-22-4-6-23(7-5-22)25-10-14-28-30-18-31-29-15-11-26(24-8-12-27(13-9-24)48-40(41,42)43)17-33(29)39(37(21-45)47-3)35(31)19-34(30)38(32(28)16-25)36(20-44)46-2;1-22-4-6-23(7-5-22)25-10-14-28-32(18-25)36(34(20-44)46-2)30-16-17-31-37(35(21-45)47-3)33-19-26(11-15-29(33)39(31)38(28)30)24-8-12-27(13-9-24)40(41,42)43;1-18-8-21(11-24(39)9-18)19-4-6-26-28(13-19)32(30(16-44)46-2)36-34(26)48-35-27-7-5-20(22-10-23(38(41,42)43)15-25(40)12-22)14-29(27)33(37(35)49-36)31(17-45)47-3;1-18-4-5-19(10-30(18)39)21-8-27-34(32(14-44)46-2)23-12-24-26(13-25(23)36(27)48-16-21)37-28(35(24)33(15-45)47-3)9-22(17-49-37)20-6-7-29(31(40)11-20)38(41,42)43;1-13-4-6-15-17(8-13)23(21(11-33)35-2)19-10-20-24(22(12-34)36-3)18-9-14(37-28(30,31)32)5-7-16(18)26(20)27(29)25(15)19;1-14-4-6-16-18-10-19-17-7-5-15(36-28(29,30)31)9-21(17)27(25(13-33)35-3)23(19)11-22(18)26(20(16)8-14)24(12-32)34-2/h5-16H,1-2H3;4-19H,1-2H3;4-17H,1H3;4-19H,1H3;4-19H,1H3;4-15H,1H3;4-13,16-17H,1H3;4-10H,1H3;4-11H,1H3/b33-31+,34-32-;34-22+,38-37+;38-35+,39-36-;38-36+,39-37-;36-34-,37-35+;32-30+,33-31-;34-32-,35-33+;23-21+,24-22-;26-24+,27-25-.
What are the key properties of (2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile?
(2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile has a molecular weight of 5519.02 g/mol, XLogP of 89.12, 18 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(14Z)-17-[3,5-bis(trifluoromethyl)phenyl]-14-[cyano(isocyano)methylidene]-7-(3,5-dimethylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(3-fluoro-4-methylphenyl)-8-[3-fluoro-4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-4-methylphenyl)-17-[3-fluoro-4-(trifluoromethyl)phenyl]-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-7-(3-fluoro-5-methylphenyl)-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-5-fluoro-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-(4-methylphenyl)-8-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(14Z)-14-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14Z)-6-(4-methylphenyl)-14-(2,2,2-trifluoro-1-isocyanoethylidene)-17-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanenitrile is sourced from PubChem (CID 160539709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).