(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine

C268H45F34N117O15 — CID 159766564

IUPAC(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCc1cc2nc(-c3nc(-c4nc5cc(C(F)(F)F)c(F)cc5o4)nc(-c4nc5cc(C(F)(F)F)c(F)cc5o4)n3)oc2cc1F.Fc1c(F)c(F)c2oc(-c3nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)n3)nc2c1F.Fc1cc2nc(-c3nc(-c4nc5cnncc5o4)nc(-c4nc5cncnc5o4)n3)oc2cc1F.[C-]#[N+]/C(C#N)=C1/N=c2ccc(-c3nc(/C([N+]#[C-])=C4\N=c5c(C#N)c(C#N)c(C#N)c([N+]#[C-])c5=N4)nc(-c4ccc5c(c4C#N)=N/C(=C(\C#N)[N+]#[C-])N=5)n3)c([N+]#[C-])c2=N1.[C-]#[N+]C(=C1N=c2c(F)c(F)c(F)c(F)c2=N1)c1nc(-c2ccc3c(c2C#N)=N/C(=C(\C#N)[N+]#[C-])N=3)nc(-c2ccc3c(c2[N+]#[C-])=N/C(=C(/C#N)[N+]#[C-])N=3)n1.[C-]#[N+]C(=C1N=c2ccccc2=N1)c1nc(-c2ccc3c(c2C#N)=N/C(=C(\C#N)[N+]#[C-])N=3)nc(-c2ccc3c(c2[N+]#[C-])=N/C(=C(/C#N)[N+]#[C-])N=3)n1.[C-]#[N+]C(=C1N=c2ccccc2=N1)c1nc(-c2ccc3c(c2C#N)=N/C(=C(\C#N)[N+]#[C-])N=3)nc(-c2ccc3c(c2[N+]#[C-])=N/C(=C(\[N+]#[C-])c2c(F)c(F)c(C#N)c(F)c2F)N=3)n1.[C-]#[N+]c1cc2oc(-c3nc(-c4nc5cc(C#N)c(C#N)cc5o4)nc(-c4nc5cc([N+]#[C-])c([N+]#[C-])cc5o4)n3)nc2cc1C#N.[C-]#[N+]c1nc2nc(-c3nc(-c4nc5nc(C#N)c(F)nc5o4)nc(-c4nc5nc(C#N)c(F)nc5o4)n3)oc2nc1F
InChIInChI=1S/C40H8F4N16.C38H4N20.C34H4F4N16.C34H8N16.C30H6N12O3.C27H9F9N6O3.C24F12N6O3.C21F3N15O3.C20H6F2N10O3/c1-48-24(15-47)37-54-22-11-9-16(18(13-45)30(22)56-37)35-58-36(60-40(59-35)34(51-4)39-52-20-7-5-6-8-21(20)53-39)17-10-12-23-32(31(17)49-2)57-38(55-23)33(50-3)25-28(43)26(41)19(14-46)27(42)29(25)44;1-45-24(14-43)35-50-22-8-6-16(19(11-40)26(22)52-35)33-56-34(17-7-9-23-30(27(17)47-3)54-36(51-23)25(15-44)46-2)58-38(57-33)32(49-5)37-53-29-21(13-42)18(10-39)20(12-41)28(48-4)31(29)55-37;1-42-17(10-40)31-46-15-7-5-12(14(9-39)23(15)48-31)29-52-30(13-6-8-16-25(24(13)44-3)49-32(47-16)18(11-41)43-2)54-34(53-29)28(45-4)33-50-26-21(37)19(35)20(36)22(38)27(26)51-33;1-38-23(14-36)31-44-21-11-9-16(18(13-35)25(21)46-31)29-48-30(17-10-12-22-27(26(17)40-3)47-32(45-22)24(15-37)39-2)50-34(49-29)28(41-4)33-42-19-7-5-6-8-20(19)43-33;1-34-16-8-23-20(5-15(16)12-33)38-29(44-23)26-40-25(28-37-19-4-13(10-31)14(11-32)6-22(19)43-28)41-27(42-26)30-39-21-7-17(35-2)18(36-3)9-24(21)45-30;1-8-2-14-17(5-11(8)28)43-23(37-14)20-40-21(24-38-15-3-9(26(31,32)33)12(29)6-18(15)44-24)42-22(41-20)25-39-16-4-10(27(34,35)36)13(30)7-19(16)45-25;25-1-4(28)10(34)16-13(7(1)31)37-22(43-16)19-40-20(23-38-14-8(32)2(26)5(29)11(35)17(14)44-23)42-21(41-19)24-39-15-9(33)3(27)6(30)12(36)18(15)45-24;1-27-9-8(24)32-18-15(33-9)39-21(42-18)14-35-12(19-37-10-16(40-19)30-6(22)4(2-25)28-10)34-13(36-14)20-38-11-17(41-20)31-7(23)5(3-26)29-11;21-7-1-9-12(2-8(7)22)33-18(27-9)14-30-15(19-28-10-4-25-26-5-13(10)34-19)32-16(31-14)20-29-11-3-23-6-24-17(11)35-20/h5-12H;6-9H;5-8H;5-12H;4-9H;2-7H,1H3;;;1-6H/b37-24+,38-33-;35-24+,36-25-,37-32-;31-17+,32-18-;31-23+,32-24-;;;;;
InChIKeyNFOQYXGKVBPVNF-WKMRIHMASA-N
MW5789.04 g/mol
LogP37.33
Rot. Bonds28

About (2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine

(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine (PubChem CID 159766564) has the molecular formula C268H45F34N117O15 and a molecular weight of 5789.04 g/mol. Its IUPAC name is (2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine
PubChem CID159766564
Molecular FormulaC268H45F34N117O15
Molecular Weight5789.04 g/mol
Exact Mass5785.58
IUPAC Name(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCc1cc2nc(-c3nc(-c4nc5cc(C(F)(F)F)c(F)cc5o4)nc(-c4nc5cc(C(F)(F)F)c(F)cc5o4)n3)oc2cc1F.Fc1c(F)c(F)c2oc(-c3nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)n3)nc2c1F.Fc1cc2nc(-c3nc(-c4nc5cnncc5o4)nc(-c4nc5cncnc5o4)n3)oc2cc1F.[C-]#[N+]/C(C#N)=C1/N=c2ccc(-c3nc(/C([N+]#[C-])=C4\N=c5c(C#N)c(C#N)c(C#N)c([N+]#[C-])c5=N4)nc(-c4ccc5c(c4C#N)=N/C(=C(\C#N)[N+]#[C-])N=5)n3)c([N+]#[C-])c2=N1.[C-]#[N+]C(=C1N=c2c(F)c(F)c(F)c(F)c2=N1)c1nc(-c2ccc3c(c2C#N)=N/C(=C(\C#N)[N+]#[C-])N=3)nc(-c2ccc3c(c2[N+]#[C-])=N/C(=C(/C#N)[N+]#[C-])N=3)n1.[C-]#[N+]C(=C1N=c2ccccc2=N1)c1nc(-c2ccc3c(c2C#N)=N/C(=C(\C#N)[N+]#[C-])N=3)nc(-c2ccc3c(c2[N+]#[C-])=N/C(=C(/C#N)[N+]#[C-])N=3)n1.[C-]#[N+]C(=C1N=c2ccccc2=N1)c1nc(-c2ccc3c(c2C#N)=N/C(=C(\C#N)[N+]#[C-])N=3)nc(-c2ccc3c(c2[N+]#[C-])=N/C(=C(\[N+]#[C-])c2c(F)c(F)c(C#N)c(F)c2F)N=3)n1.[C-]#[N+]c1cc2oc(-c3nc(-c4nc5cc(C#N)c(C#N)cc5o4)nc(-c4nc5cc([N+]#[C-])c([N+]#[C-])cc5o4)n3)nc2cc1C#N.[C-]#[N+]c1nc2nc(-c3nc(-c4nc5nc(C#N)c(F)nc5o4)nc(-c4nc5nc(C#N)c(F)nc5o4)n3)oc2nc1F
InChIInChI=1S/C40H8F4N16.C38H4N20.C34H4F4N16.C34H8N16.C30H6N12O3.C27H9F9N6O3.C24F12N6O3.C21F3N15O3.C20H6F2N10O3/c1-48-24(15-47)37-54-22-11-9-16(18(13-45)30(22)56-37)35-58-36(60-40(59-35)34(51-4)39-52-20-7-5-6-8-21(20)53-39)17-10-12-23-32(31(17)49-2)57-38(55-23)33(50-3)25-28(43)26(41)19(14-46)27(42)29(25)44;1-45-24(14-43)35-50-22-8-6-16(19(11-40)26(22)52-35)33-56-34(17-7-9-23-30(27(17)47-3)54-36(51-23)25(15-44)46-2)58-38(57-33)32(49-5)37-53-29-21(13-42)18(10-39)20(12-41)28(48-4)31(29)55-37;1-42-17(10-40)31-46-15-7-5-12(14(9-39)23(15)48-31)29-52-30(13-6-8-16-25(24(13)44-3)49-32(47-16)18(11-41)43-2)54-34(53-29)28(45-4)33-50-26-21(37)19(35)20(36)22(38)27(26)51-33;1-38-23(14-36)31-44-21-11-9-16(18(13-35)25(21)46-31)29-48-30(17-10-12-22-27(26(17)40-3)47-32(45-22)24(15-37)39-2)50-34(49-29)28(41-4)33-42-19-7-5-6-8-20(19)43-33;1-34-16-8-23-20(5-15(16)12-33)38-29(44-23)26-40-25(28-37-19-4-13(10-31)14(11-32)6-22(19)43-28)41-27(42-26)30-39-21-7-17(35-2)18(36-3)9-24(21)45-30;1-8-2-14-17(5-11(8)28)43-23(37-14)20-40-21(24-38-15-3-9(26(31,32)33)12(29)6-18(15)44-24)42-22(41-20)25-39-16-4-10(27(34,35)36)13(30)7-19(16)45-25;25-1-4(28)10(34)16-13(7(1)31)37-22(43-16)19-40-20(23-38-14-8(32)2(26)5(29)11(35)17(14)44-23)42-21(41-19)24-39-15-9(33)3(27)6(30)12(36)18(15)45-24;1-27-9-8(24)32-18-15(33-9)39-21(42-18)14-35-12(19-37-10-16(40-19)30-6(22)4(2-25)28-10)34-13(36-14)20-38-11-17(41-20)31-7(23)5(3-26)29-11;21-7-1-9-12(2-8(7)22)33-18(27-9)14-30-15(19-28-10-4-25-26-5-13(10)34-19)32-16(31-14)20-29-11-3-23-6-24-17(11)35-20/h5-12H;6-9H;5-8H;5-12H;4-9H;2-7H,1H3;;;1-6H/b37-24+,38-33-;35-24+,36-25-,37-32-;31-17+,32-18-;31-23+,32-24-;;;;;
InChIKeyNFOQYXGKVBPVNF-WKMRIHMASA-N
XLogP37.33
TPSA1731.38 Ų
H-Bond Donors
H-Bond Acceptors111
Rotatable Bonds28
Heavy Atoms434
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005789.04
LogP ≤ 537.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 10111

Analyze (2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine with MolForge

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Related Compounds

6-[7-(difluoromethyl)-1-[6-(methylcarbamoylamino)-2-pyridinyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]-2-[6-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)quinolin-5-yl]-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-1,3-benzoxazole-4-carboxamide
CID 132181505
2-[4-(5-Cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-6-methyl-1,3-benzoxazole-5-carbonitrile;6-fluoro-2-[4-(6-fluoro-5-methyl-1,3-benzoxazol-2-yl)-6-[6-methyl-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole;4,5,6,7-tetrafluoro-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,7-trifluoro-6-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 157166470
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 157838223
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile;4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-[2-(trifluoromethyl)phenyl]benzonitrile;9-[2-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-(trifluoromethyl)phenyl]phenyl]-2,7-di(pyrimidin-2-yl)carbazole;9-[4-isocyano-2-(2-pyrimidin-2-ylcarbazol-9-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]-2-pyrimidin-2-ylcarbazole
CID 157879294
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;3-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 158351719
3-[4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)phenyl]benzonitrile;3-[4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyanophenyl]benzonitrile;3-[4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-methylphenyl]benzonitrile;9-[4-(3-isocyanophenyl)-5-methyl-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(3-isocyanophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole
CID 159788476
[(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;[(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone;[(2S,3R)-3-[(5-fluoro-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone;[(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 159893190
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-(3-cyano-5-methylphenyl)benzonitrile;4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-(3-cyano-5-methylphenyl)benzonitrile;9-[4-isocyano-5-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(2-pyrimidin-2-ylcarbazol-9-yl)phenyl]-2-pyrimidin-2-ylcarbazole
CID 160010463
(3,3-difluoroazetidin-1-yl)-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;bis([(3R)-3-fluoropyrrolidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone);[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone;[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone
CID 160703973
CID 161082680
CID 161082680
2,6-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;methane;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 161276231
CID 161474820
CID 161474820

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
The IUPAC name of (2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine (CID 159766564) is (2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for (2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for (2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine is Cc1cc2nc(-c3nc(-c4nc5cc(C(F)(F)F)c(F)cc5o4)nc(-c4nc5cc(C(F)(F)F)c(F)cc5o4)n3)oc2cc1F.Fc1c(F)c(F)c2oc(-c3nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)nc(-c4nc5c(F)c(F)c(F)c(F)c5o4)n3)nc2c1F.Fc1cc2nc(-c3nc(-c4nc5cnncc5o4)nc(-c4nc5cncnc5o4)n3)oc2cc1F.[C-]#[N+]/C(C#N)=C1/N=c2ccc(-c3nc(/C([N+]#[C-])=C4\N=c5c(C#N)c(C#N)c(C#N)c([N+]#[C-])c5=N4)nc(-c4ccc5c(c4C#N)=N/C(=C(\C#N)[N+]#[C-])N=5)n3)c([N+]#[C-])c2=N1.[C-]#[N+]C(=C1N=c2c(F)c(F)c(F)c(F)c2=N1)c1nc(-c2ccc3c(c2C#N)=N/C(=C(\C#N)[N+]#[C-])N=3)nc(-c2ccc3c(c2[N+]#[C-])=N/C(=C(/C#N)[N+]#[C-])N=3)n1.[C-]#[N+]C(=C1N=c2ccccc2=N1)c1nc(-c2ccc3c(c2C#N)=N/C(=C(\C#N)[N+]#[C-])N=3)nc(-c2ccc3c(c2[N+]#[C-])=N/C(=C(/C#N)[N+]#[C-])N=3)n1.[C-]#[N+]C(=C1N=c2ccccc2=N1)c1nc(-c2ccc3c(c2C#N)=N/C(=C(\C#N)[N+]#[C-])N=3)nc(-c2ccc3c(c2[N+]#[C-])=N/C(=C(\[N+]#[C-])c2c(F)c(F)c(C#N)c(F)c2F)N=3)n1.[C-]#[N+]c1cc2oc(-c3nc(-c4nc5cc(C#N)c(C#N)cc5o4)nc(-c4nc5cc([N+]#[C-])c([N+]#[C-])cc5o4)n3)nc2cc1C#N.[C-]#[N+]c1nc2nc(-c3nc(-c4nc5nc(C#N)c(F)nc5o4)nc(-c4nc5nc(C#N)c(F)nc5o4)n3)oc2nc1F.
What is the InChIKey of (2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
The InChIKey is NFOQYXGKVBPVNF-WKMRIHMASA-N. The full InChI is InChI=1S/C40H8F4N16.C38H4N20.C34H4F4N16.C34H8N16.C30H6N12O3.C27H9F9N6O3.C24F12N6O3.C21F3N15O3.C20H6F2N10O3/c1-48-24(15-47)37-54-22-11-9-16(18(13-45)30(22)56-37)35-58-36(60-40(59-35)34(51-4)39-52-20-7-5-6-8-21(20)53-39)17-10-12-23-32(31(17)49-2)57-38(55-23)33(50-3)25-28(43)26(41)19(14-46)27(42)29(25)44;1-45-24(14-43)35-50-22-8-6-16(19(11-40)26(22)52-35)33-56-34(17-7-9-23-30(27(17)47-3)54-36(51-23)25(15-44)46-2)58-38(57-33)32(49-5)37-53-29-21(13-42)18(10-39)20(12-41)28(48-4)31(29)55-37;1-42-17(10-40)31-46-15-7-5-12(14(9-39)23(15)48-31)29-52-30(13-6-8-16-25(24(13)44-3)49-32(47-16)18(11-41)43-2)54-34(53-29)28(45-4)33-50-26-21(37)19(35)20(36)22(38)27(26)51-33;1-38-23(14-36)31-44-21-11-9-16(18(13-35)25(21)46-31)29-48-30(17-10-12-22-27(26(17)40-3)47-32(45-22)24(15-37)39-2)50-34(49-29)28(41-4)33-42-19-7-5-6-8-20(19)43-33;1-34-16-8-23-20(5-15(16)12-33)38-29(44-23)26-40-25(28-37-19-4-13(10-31)14(11-32)6-22(19)43-28)41-27(42-26)30-39-21-7-17(35-2)18(36-3)9-24(21)45-30;1-8-2-14-17(5-11(8)28)43-23(37-14)20-40-21(24-38-15-3-9(26(31,32)33)12(29)6-18(15)44-24)42-22(41-20)25-39-16-4-10(27(34,35)36)13(30)7-19(16)45-25;25-1-4(28)10(34)16-13(7(1)31)37-22(43-16)19-40-20(23-38-14-8(32)2(26)5(29)11(35)17(14)44-23)42-21(41-19)24-39-15-9(33)3(27)6(30)12(36)18(15)45-24;1-27-9-8(24)32-18-15(33-9)39-21(42-18)14-35-12(19-37-10-16(40-19)30-6(22)4(2-25)28-10)34-13(36-14)20-38-11-17(41-20)31-7(23)5(3-26)29-11;21-7-1-9-12(2-8(7)22)33-18(27-9)14-30-15(19-28-10-4-25-26-5-13(10)34-19)32-16(31-14)20-29-11-3-23-6-24-17(11)35-20/h5-12H;6-9H;5-8H;5-12H;4-9H;2-7H,1H3;;;1-6H/b37-24+,38-33-;35-24+,36-25-,37-32-;31-17+,32-18-;31-23+,32-24-;;;;;.
What are the key properties of (2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine?
(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine has a molecular weight of 5789.04 g/mol, XLogP of 37.33, 28 rotatable bonds, 0 hydrogen bond donors, and 111 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;(2E)-5-[4-[benzimidazol-2-ylidene(isocyano)methyl]-6-[(2Z)-2-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-2-[cyano(isocyano)methylidene]benzimidazole-4-carbonitrile;2-[4,6-bis[6-fluoro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1,3,5-triazin-2-yl]-6-fluoro-5-methyl-1,3-benzoxazole;2-[4,6-bis(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-4,5,6,7-tetrafluoro-1,3-benzoxazole;(2Z)-2-[[4-[(2E)-4-cyano-2-[cyano(isocyano)methylidene]benzimidazol-5-yl]-6-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-1,3,5-triazin-2-yl]-isocyanomethylidene]-7-isocyanobenzimidazole-4,5,6-tricarbonitrile;2-[4-(5-cyano-6-fluoro-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-6-(6-fluoro-5-isocyano-[1,3]oxazolo[4,5-b]pyrazin-2-yl)-1,3,5-triazin-2-yl]-6-fluoro-[1,3]oxazolo[4,5-b]pyrazine-5-carbonitrile;2-[4-(5-cyano-6-isocyano-1,3-benzoxazol-2-yl)-6-(5,6-diisocyano-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole-5,6-dicarbonitrile;(2E)-2-[cyano(isocyano)methylidene]-5-[4-[(2Z)-2-[cyano(isocyano)methylidene]-4-isocyanobenzimidazol-5-yl]-6-[isocyano-(4,5,6,7-tetrafluorobenzimidazol-2-ylidene)methyl]-1,3,5-triazin-2-yl]benzimidazole-4-carbonitrile;2-[4-(5,6-difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 159766564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).