(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile

C310H81F39N126O15 — CID 159569076

IUPAC(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile
SMILESN#C/C(=C1\N=C2C=CC=CC2N1)c1nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1.N#C/C(=C1\N=C2C=CC=CC2N1)c1nc(-c2nc3ccccc3o2)nc(-c2nc3ccccc3o2)n1.N#C/C(=C1\N=C2C=NN=CC2N1)c1nc(-c2nc3ccccc3o2)nc(-c2nc3ccccc3o2)n1.[C-]#[N+]/C(=C1/N=c2c(C#N)ccc([N+]#[C-])c2=N1)c1nc(/C(C#N)=C2/N=c3c(C#N)ccc([N+]#[C-])c3=N2)nc(-c2nc3cc(F)c(F)cc3o2)n1.[C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(C(C#N)=C2N=c3cc(C#N)c(C#N)cc3=N2)nc(-c2nc3ccccc3o2)n1.[C-]#[N+]/C(=C1/N=c2nc(C#N)c([N+]#[C-])nc2=N1)c1nc(C(C#N)=C2N=c3nc(C#N)c(C#N)nc3=N2)nc(-c2nc3cc(C#N)c([N+]#[C-])cc3o2)n1.[C-]#[N+]/C(=C1\N=c2cc(F)c(C(F)(F)F)cc2=N1)c1nc(/C(C#N)=C2/N=c3nc(F)c(C(F)(F)F)nc3=N2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1.[C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(C(C#N)=C4N=c5ccccc5=N4)nc(-c4ccccc4)n3)c(C#N)c2=N1.[C-]#[N+]C(=C1N=c2ccccc2=N1)c1nc(C(C#N)=C2N=c3ccccc3=N2)nc(-c2nc3ccccc3o2)n1.[C-]#[N+]C1=CC2=N/C(=C(\C#N)c3nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)n3)NC2C=C1[N+]#[C-].[C-]#[N+]C1=CC2N/C(=C(/C#N)c3nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)n3)N=C2C(F)=C1
InChIInChI=1S/C32H6F2N14O.C32H8N14O.C30H2N20O.C29H11N11.C28H2F12N12O.C28H4F8N10O2.C28H12N10O.C27H4F9N9O2.C26H6F8N8O2.C26H14N8O2.C24H12N10O2/c1-38-18-6-4-13(10-35)22-24(18)44-27(42-22)15(12-37)28-46-30(48-31(47-28)32-41-20-8-16(33)17(34)9-21(20)49-32)26(40-3)29-43-23-14(11-36)5-7-19(39-2)25(23)45-29;1-37-20-10-24-23(9-17(20)13-35)41-29(42-24)26(38-2)30-44-28(45-31(46-30)32-43-19-5-3-4-6-25(19)47-32)18(14-36)27-39-21-7-15(11-33)16(12-34)8-22(21)40-27;1-36-13-5-18-14(4-11(13)6-31)42-30(51-18)29-46-20(12(7-32)21-44-25-26(45-21)40-16(9-34)15(8-33)39-25)43-23(50-29)19(37-2)24-48-27-28(49-24)47-22(38-3)17(10-35)41-27;1-33-23(15-32)29-36-22-12-11-17(18(13-30)24(22)37-29)26-38-25(16-7-3-2-4-8-16)39-28(40-26)19(14-31)27-34-20-9-5-6-10-21(20)35-27;1-42-15(21-43-8-2-6(27(35,36)37)7(29)3-9(8)44-21)22-48-19(5(4-41)20-49-23-24(50-20)47-18(34)17(46-23)28(38,39)40)51-25(52-22)26-45-14-12(32)10(30)11(31)13(33)16(14)53-26;1-38-7-3-9-10(4-8(7)39-2)41-23(40-9)6(5-37)24-44-25(27-42-19-15(33)11(29)13(31)17(35)21(19)47-27)46-26(45-24)28-43-20-16(34)12(30)14(32)18(36)22(20)48-28;1-30-22(25-33-18-10-4-5-11-19(18)34-25)26-36-24(15(14-29)23-31-16-8-2-3-9-17(16)32-23)37-27(38-26)28-35-20-12-6-7-13-21(20)39-28;1-38-5-2-7(28)17-8(3-5)39-22(40-17)6(4-37)23-43-24(26-41-18-13(33)9(29)11(31)15(35)20(18)46-26)45-25(44-23)27-42-19-14(34)10(30)12(32)16(36)21(19)47-27;27-9-11(29)15(33)19-17(13(9)31)38-25(43-19)23-40-22(6(5-35)21-36-7-3-1-2-4-8(7)37-21)41-24(42-23)26-39-18-14(32)10(28)12(30)16(34)20(18)44-26;27-13-14(21-28-15-7-1-2-8-16(15)29-21)22-32-23(25-30-17-9-3-5-11-19(17)35-25)34-24(33-22)26-31-18-10-4-6-12-20(18)36-26;25-9-12(19-28-15-10-26-27-11-16(15)29-19)20-32-21(23-30-13-5-1-3-7-17(13)35-23)34-22(33-20)24-31-14-6-2-4-8-18(14)36-24/h4-9H;3-10H;4-5H;2-12H;2-3H;3-4,9,40H;2-13H;2-3,8,39H;1-4,7,36H;1-12,15,28H;1-8,10-11,15,28H/b27-15-,29-26-;29-26-;24-19-;29-23+;20-5+,21-15-;23-6+;;22-6+;21-6+;21-14+;19-12+
InChIKeyMHOULUFMFDTUEL-MKFDYZJFSA-N
MW6550.85 g/mol
LogP39.24
Rot. Bonds33

About (2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile

(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile (PubChem CID 159569076) has the molecular formula C310H81F39N126O15 and a molecular weight of 6550.85 g/mol. Its IUPAC name is (2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile
PubChem CID159569076
Molecular FormulaC310H81F39N126O15
Molecular Weight6550.85 g/mol
Exact Mass6546.88
IUPAC Name(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile
SMILESN#C/C(=C1\N=C2C=CC=CC2N1)c1nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1.N#C/C(=C1\N=C2C=CC=CC2N1)c1nc(-c2nc3ccccc3o2)nc(-c2nc3ccccc3o2)n1.N#C/C(=C1\N=C2C=NN=CC2N1)c1nc(-c2nc3ccccc3o2)nc(-c2nc3ccccc3o2)n1.[C-]#[N+]/C(=C1/N=c2c(C#N)ccc([N+]#[C-])c2=N1)c1nc(/C(C#N)=C2/N=c3c(C#N)ccc([N+]#[C-])c3=N2)nc(-c2nc3cc(F)c(F)cc3o2)n1.[C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(C(C#N)=C2N=c3cc(C#N)c(C#N)cc3=N2)nc(-c2nc3ccccc3o2)n1.[C-]#[N+]/C(=C1/N=c2nc(C#N)c([N+]#[C-])nc2=N1)c1nc(C(C#N)=C2N=c3nc(C#N)c(C#N)nc3=N2)nc(-c2nc3cc(C#N)c([N+]#[C-])cc3o2)n1.[C-]#[N+]/C(=C1\N=c2cc(F)c(C(F)(F)F)cc2=N1)c1nc(/C(C#N)=C2/N=c3nc(F)c(C(F)(F)F)nc3=N2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1.[C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(C(C#N)=C4N=c5ccccc5=N4)nc(-c4ccccc4)n3)c(C#N)c2=N1.[C-]#[N+]C(=C1N=c2ccccc2=N1)c1nc(C(C#N)=C2N=c3ccccc3=N2)nc(-c2nc3ccccc3o2)n1.[C-]#[N+]C1=CC2=N/C(=C(\C#N)c3nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)n3)NC2C=C1[N+]#[C-].[C-]#[N+]C1=CC2N/C(=C(/C#N)c3nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)n3)N=C2C(F)=C1
InChIInChI=1S/C32H6F2N14O.C32H8N14O.C30H2N20O.C29H11N11.C28H2F12N12O.C28H4F8N10O2.C28H12N10O.C27H4F9N9O2.C26H6F8N8O2.C26H14N8O2.C24H12N10O2/c1-38-18-6-4-13(10-35)22-24(18)44-27(42-22)15(12-37)28-46-30(48-31(47-28)32-41-20-8-16(33)17(34)9-21(20)49-32)26(40-3)29-43-23-14(11-36)5-7-19(39-2)25(23)45-29;1-37-20-10-24-23(9-17(20)13-35)41-29(42-24)26(38-2)30-44-28(45-31(46-30)32-43-19-5-3-4-6-25(19)47-32)18(14-36)27-39-21-7-15(11-33)16(12-34)8-22(21)40-27;1-36-13-5-18-14(4-11(13)6-31)42-30(51-18)29-46-20(12(7-32)21-44-25-26(45-21)40-16(9-34)15(8-33)39-25)43-23(50-29)19(37-2)24-48-27-28(49-24)47-22(38-3)17(10-35)41-27;1-33-23(15-32)29-36-22-12-11-17(18(13-30)24(22)37-29)26-38-25(16-7-3-2-4-8-16)39-28(40-26)19(14-31)27-34-20-9-5-6-10-21(20)35-27;1-42-15(21-43-8-2-6(27(35,36)37)7(29)3-9(8)44-21)22-48-19(5(4-41)20-49-23-24(50-20)47-18(34)17(46-23)28(38,39)40)51-25(52-22)26-45-14-12(32)10(30)11(31)13(33)16(14)53-26;1-38-7-3-9-10(4-8(7)39-2)41-23(40-9)6(5-37)24-44-25(27-42-19-15(33)11(29)13(31)17(35)21(19)47-27)46-26(45-24)28-43-20-16(34)12(30)14(32)18(36)22(20)48-28;1-30-22(25-33-18-10-4-5-11-19(18)34-25)26-36-24(15(14-29)23-31-16-8-2-3-9-17(16)32-23)37-27(38-26)28-35-20-12-6-7-13-21(20)39-28;1-38-5-2-7(28)17-8(3-5)39-22(40-17)6(4-37)23-43-24(26-41-18-13(33)9(29)11(31)15(35)20(18)46-26)45-25(44-23)27-42-19-14(34)10(30)12(32)16(36)21(19)47-27;27-9-11(29)15(33)19-17(13(9)31)38-25(43-19)23-40-22(6(5-35)21-36-7-3-1-2-4-8(7)37-21)41-24(42-23)26-39-18-14(32)10(28)12(30)16(34)20(18)44-26;27-13-14(21-28-15-7-1-2-8-16(15)29-21)22-32-23(25-30-17-9-3-5-11-19(17)35-25)34-24(33-22)26-31-18-10-4-6-12-20(18)36-26;25-9-12(19-28-15-10-26-27-11-16(15)29-19)20-32-21(23-30-13-5-1-3-7-17(13)35-23)34-22(33-20)24-31-14-6-2-4-8-18(14)36-24/h4-9H;3-10H;4-5H;2-12H;2-3H;3-4,9,40H;2-13H;2-3,8,39H;1-4,7,36H;1-12,15,28H;1-8,10-11,15,28H/b27-15-,29-26-;29-26-;24-19-;29-23+;20-5+,21-15-;23-6+;;22-6+;21-6+;21-14+;19-12+
InChIKeyMHOULUFMFDTUEL-MKFDYZJFSA-N
XLogP39.24
TPSA1920.89 Ų
H-Bond Donors5
H-Bond Acceptors127
Rotatable Bonds33
Heavy Atoms490
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006550.85
LogP ≤ 539.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 10127

Analyze (2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile (CID 159569076) is (2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile is N#C/C(=C1\N=C2C=CC=CC2N1)c1nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1.N#C/C(=C1\N=C2C=CC=CC2N1)c1nc(-c2nc3ccccc3o2)nc(-c2nc3ccccc3o2)n1.N#C/C(=C1\N=C2C=NN=CC2N1)c1nc(-c2nc3ccccc3o2)nc(-c2nc3ccccc3o2)n1.[C-]#[N+]/C(=C1/N=c2c(C#N)ccc([N+]#[C-])c2=N1)c1nc(/C(C#N)=C2/N=c3c(C#N)ccc([N+]#[C-])c3=N2)nc(-c2nc3cc(F)c(F)cc3o2)n1.[C-]#[N+]/C(=C1/N=c2cc(C#N)c([N+]#[C-])cc2=N1)c1nc(C(C#N)=C2N=c3cc(C#N)c(C#N)cc3=N2)nc(-c2nc3ccccc3o2)n1.[C-]#[N+]/C(=C1/N=c2nc(C#N)c([N+]#[C-])nc2=N1)c1nc(C(C#N)=C2N=c3nc(C#N)c(C#N)nc3=N2)nc(-c2nc3cc(C#N)c([N+]#[C-])cc3o2)n1.[C-]#[N+]/C(=C1\N=c2cc(F)c(C(F)(F)F)cc2=N1)c1nc(/C(C#N)=C2/N=c3nc(F)c(C(F)(F)F)nc3=N2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1.[C-]#[N+]/C(C#N)=C1\N=c2ccc(-c3nc(C(C#N)=C4N=c5ccccc5=N4)nc(-c4ccccc4)n3)c(C#N)c2=N1.[C-]#[N+]C(=C1N=c2ccccc2=N1)c1nc(C(C#N)=C2N=c3ccccc3=N2)nc(-c2nc3ccccc3o2)n1.[C-]#[N+]C1=CC2=N/C(=C(\C#N)c3nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)n3)NC2C=C1[N+]#[C-].[C-]#[N+]C1=CC2N/C(=C(/C#N)c3nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)n3)N=C2C(F)=C1.
What is the InChIKey of (2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile?
The InChIKey is MHOULUFMFDTUEL-MKFDYZJFSA-N. The full InChI is InChI=1S/C32H6F2N14O.C32H8N14O.C30H2N20O.C29H11N11.C28H2F12N12O.C28H4F8N10O2.C28H12N10O.C27H4F9N9O2.C26H6F8N8O2.C26H14N8O2.C24H12N10O2/c1-38-18-6-4-13(10-35)22-24(18)44-27(42-22)15(12-37)28-46-30(48-31(47-28)32-41-20-8-16(33)17(34)9-21(20)49-32)26(40-3)29-43-23-14(11-36)5-7-19(39-2)25(23)45-29;1-37-20-10-24-23(9-17(20)13-35)41-29(42-24)26(38-2)30-44-28(45-31(46-30)32-43-19-5-3-4-6-25(19)47-32)18(14-36)27-39-21-7-15(11-33)16(12-34)8-22(21)40-27;1-36-13-5-18-14(4-11(13)6-31)42-30(51-18)29-46-20(12(7-32)21-44-25-26(45-21)40-16(9-34)15(8-33)39-25)43-23(50-29)19(37-2)24-48-27-28(49-24)47-22(38-3)17(10-35)41-27;1-33-23(15-32)29-36-22-12-11-17(18(13-30)24(22)37-29)26-38-25(16-7-3-2-4-8-16)39-28(40-26)19(14-31)27-34-20-9-5-6-10-21(20)35-27;1-42-15(21-43-8-2-6(27(35,36)37)7(29)3-9(8)44-21)22-48-19(5(4-41)20-49-23-24(50-20)47-18(34)17(46-23)28(38,39)40)51-25(52-22)26-45-14-12(32)10(30)11(31)13(33)16(14)53-26;1-38-7-3-9-10(4-8(7)39-2)41-23(40-9)6(5-37)24-44-25(27-42-19-15(33)11(29)13(31)17(35)21(19)47-27)46-26(45-24)28-43-20-16(34)12(30)14(32)18(36)22(20)48-28;1-30-22(25-33-18-10-4-5-11-19(18)34-25)26-36-24(15(14-29)23-31-16-8-2-3-9-17(16)32-23)37-27(38-26)28-35-20-12-6-7-13-21(20)39-28;1-38-5-2-7(28)17-8(3-5)39-22(40-17)6(4-37)23-43-24(26-41-18-13(33)9(29)11(31)15(35)20(18)46-26)45-25(44-23)27-42-19-14(34)10(30)12(32)16(36)21(19)47-27;27-9-11(29)15(33)19-17(13(9)31)38-25(43-19)23-40-22(6(5-35)21-36-7-3-1-2-4-8(7)37-21)41-24(42-23)26-39-18-14(32)10(28)12(30)16(34)20(18)44-26;27-13-14(21-28-15-7-1-2-8-16(15)29-21)22-32-23(25-30-17-9-3-5-11-19(17)35-25)34-24(33-22)26-31-18-10-4-6-12-20(18)36-26;25-9-12(19-28-15-10-26-27-11-16(15)29-19)20-32-21(23-30-13-5-1-3-7-17(13)35-23)34-22(33-20)24-31-14-6-2-4-8-18(14)36-24/h4-9H;3-10H;4-5H;2-12H;2-3H;3-4,9,40H;2-13H;2-3,8,39H;1-4,7,36H;1-12,15,28H;1-8,10-11,15,28H/b27-15-,29-26-;29-26-;24-19-;29-23+;20-5+,21-15-;23-6+;;22-6+;21-6+;21-14+;19-12+.
What are the key properties of (2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile?
(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile has a molecular weight of 6550.85 g/mol, XLogP of 39.24, 33 rotatable bonds, 5 hydrogen bond donors, and 127 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydrobenzimidazol-2-ylidene)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-2-(1,7a-dihydroimidazo[4,5-d]pyridazin-2-ylidene)-2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;2-(benzimidazol-2-ylidene)-2-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(cyano)methyl]-6-phenyl-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[[4-(1,3-benzoxazol-2-yl)-6-[(Z)-(5-cyano-6-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]-cyanomethylidene]benzimidazole-5,6-dicarbonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(5,6-diisocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2E)-2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-(4-fluoro-6-isocyano-1,7a-dihydrobenzimidazol-2-ylidene)acetonitrile;(2Z)-2-[cyano-[4-[(Z)-(4-cyano-7-isocyanobenzimidazol-2-ylidene)-isocyanomethyl]-6-(5,6-difluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]methylidene]-7-isocyanobenzimidazole-4-carbonitrile;2-[cyano-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-[(Z)-(6-cyano-5-isocyanoimidazo[4,5-b]pyrazin-2-ylidene)-isocyanomethyl]-1,3,5-triazin-2-yl]methylidene]imidazo[4,5-b]pyrazine-5,6-dicarbonitrile;(2E)-2-[4-[(Z)-[5-fluoro-6-(trifluoromethyl)benzimidazol-2-ylidene]-isocyanomethyl]-6-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-[5-fluoro-6-(trifluoromethyl)imidazo[4,5-b]pyrazin-2-ylidene]acetonitrile is sourced from PubChem (CID 159569076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).