4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate

C306H296N22O24S10 — CID 159649289

IUPAC4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate
SMILESCC1(C)C2=C(C3=C([O-])/C(=C4/CC[N+]5=C4C(C)(C)c4ccccc45)C3=O)CCN2c2ccccc21.CCCCC(CC)COc1ccc2c(c1)N1CCCC(C3=C([O-])C(=C4CCC[n+]5c4sc4ccc(OCC(CC)CCCC)cc45)C3=O)=C1S2.CCCCCCCCC(CCCCCC)COc1ccc2c(c1)SC1=C(C3=C([O-])C(=C4CCC[n+]5c4sc4cc(OCC(CCCCCC)CCCCCCCC)ccc45)C3=O)CCCN12.O=C1C(C2=C3C=Cc4ccccc4N3CCC2)=C([O-])C1=C1CCC[n+]2c1ccc1ccccc12.O=C1C(C2=C3C=Nc4ccccc4N3CCC2)=C([O-])C1=C1CCC[n+]2c1cnc1ccccc12.O=C1C(C2=C3Oc4c(ccc5ccccc45)N3CCC2)=C([O-])C1=C1CCC[n+]2c1oc1ccc3ccccc3c12.O=C1C(C2=C3Sc4c(ccc5ccccc45)N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1c3ccccc3ccc12.O=C1C(C2=C3Sc4ccccc4N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1ccccc12.O=C1C(C2=C3Sc4ncccc4N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1ncccc12
InChIInChI=1S/C58H84N2O4S2.C42H52N2O4S2.C34H24N2O4.C34H24N2O2S2.C30H28N2O2.C30H24N2O2.C28H22N4O2.C26H20N2O2S2.C24H18N4O2S2/c1-5-9-13-17-19-23-29-43(27-21-15-11-7-3)41-63-45-33-35-49-51(39-45)65-57-47(31-25-37-59(49)57)53-55(61)54(56(53)62)48-32-26-38-60-50-36-34-46(40-52(50)66-58(48)60)64-42-44(28-22-16-12-8-4)30-24-20-18-14-10-6-2;1-5-9-13-27(7-3)25-47-29-17-19-35-33(23-29)43-21-11-15-31(41(43)49-35)37-39(45)38(40(37)46)32-16-12-22-44-34-24-30(18-20-36(34)50-42(32)44)48-26-28(8-4)14-10-6-2;37-30-27(23-11-5-17-35-25-15-13-20-8-2-4-10-22(20)32(25)40-33(23)35)31(38)28(30)24-12-6-18-36-29-21-9-3-1-7-19(21)14-16-26(29)39-34(24)36;37-29-27(23-11-5-17-35-25-15-13-19-7-1-3-9-21(19)31(25)39-33(23)35)30(38)28(29)24-12-6-18-36-26-16-14-20-8-2-4-10-22(20)32(26)40-34(24)36;1-29(2)19-9-5-7-11-21(19)31-15-13-17(27(29)31)23-25(33)24(26(23)34)18-14-16-32-22-12-8-6-10-20(22)30(3,4)28(18)32;33-29-27(21-9-5-17-31-23-11-3-1-7-19(23)13-15-25(21)31)30(34)28(29)22-10-6-18-32-24-12-4-2-8-20(24)14-16-26(22)32;33-27-25(17-7-5-13-31-21-11-3-1-9-19(21)29-15-23(17)31)28(34)26(27)18-8-6-14-32-22-12-4-2-10-20(22)30-16-24(18)32;29-23-21(15-7-5-13-27-17-9-1-3-11-19(17)31-25(15)27)24(30)22(23)16-8-6-14-28-18-10-2-4-12-20(18)32-26(16)28;29-19-17(13-5-3-11-27-15-7-1-9-25-21(15)31-23(13)27)20(30)18(19)14-6-4-12-28-16-8-2-10-26-22(16)32-24(14)28/h33-36,39-40,43-44H,5-32,37-38,41-42H2,1-4H3;17-20,23-24,27-28H,5-16,21-22,25-26H2,1-4H3;2*1-4,7-10,13-16H,5-6,11-12,17-18H2;5-12H,13-16H2,1-4H3;1-4,7-8,11-16H,5-6,9-10,17-18H2;1-4,9-12,15-16H,5-8,13-14H2;1-4,9-12H,5-8,13-14H2;1-2,7-10H,3-6,11-12H2
InChIKeyMRIZGBVPQXHTCC-UHFFFAOYSA-N
MW4986.53 g/mol
LogP58.56
Rot. Bonds53

About 4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate

4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate (PubChem CID 159649289) has the molecular formula C306H296N22O24S10 and a molecular weight of 4986.53 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate
PubChem CID159649289
Molecular FormulaC306H296N22O24S10
Molecular Weight4986.53 g/mol
Exact Mass4981.98
IUPAC Name4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate
SMILESCC1(C)C2=C(C3=C([O-])/C(=C4/CC[N+]5=C4C(C)(C)c4ccccc45)C3=O)CCN2c2ccccc21.CCCCC(CC)COc1ccc2c(c1)N1CCCC(C3=C([O-])C(=C4CCC[n+]5c4sc4ccc(OCC(CC)CCCC)cc45)C3=O)=C1S2.CCCCCCCCC(CCCCCC)COc1ccc2c(c1)SC1=C(C3=C([O-])C(=C4CCC[n+]5c4sc4cc(OCC(CCCCCC)CCCCCCCC)ccc45)C3=O)CCCN12.O=C1C(C2=C3C=Cc4ccccc4N3CCC2)=C([O-])C1=C1CCC[n+]2c1ccc1ccccc12.O=C1C(C2=C3C=Nc4ccccc4N3CCC2)=C([O-])C1=C1CCC[n+]2c1cnc1ccccc12.O=C1C(C2=C3Oc4c(ccc5ccccc45)N3CCC2)=C([O-])C1=C1CCC[n+]2c1oc1ccc3ccccc3c12.O=C1C(C2=C3Sc4c(ccc5ccccc45)N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1c3ccccc3ccc12.O=C1C(C2=C3Sc4ccccc4N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1ccccc12.O=C1C(C2=C3Sc4ncccc4N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1ncccc12
InChIInChI=1S/C58H84N2O4S2.C42H52N2O4S2.C34H24N2O4.C34H24N2O2S2.C30H28N2O2.C30H24N2O2.C28H22N4O2.C26H20N2O2S2.C24H18N4O2S2/c1-5-9-13-17-19-23-29-43(27-21-15-11-7-3)41-63-45-33-35-49-51(39-45)65-57-47(31-25-37-59(49)57)53-55(61)54(56(53)62)48-32-26-38-60-50-36-34-46(40-52(50)66-58(48)60)64-42-44(28-22-16-12-8-4)30-24-20-18-14-10-6-2;1-5-9-13-27(7-3)25-47-29-17-19-35-33(23-29)43-21-11-15-31(41(43)49-35)37-39(45)38(40(37)46)32-16-12-22-44-34-24-30(18-20-36(34)50-42(32)44)48-26-28(8-4)14-10-6-2;37-30-27(23-11-5-17-35-25-15-13-20-8-2-4-10-22(20)32(25)40-33(23)35)31(38)28(30)24-12-6-18-36-29-21-9-3-1-7-19(21)14-16-26(29)39-34(24)36;37-29-27(23-11-5-17-35-25-15-13-19-7-1-3-9-21(19)31(25)39-33(23)35)30(38)28(29)24-12-6-18-36-26-16-14-20-8-2-4-10-22(20)32(26)40-34(24)36;1-29(2)19-9-5-7-11-21(19)31-15-13-17(27(29)31)23-25(33)24(26(23)34)18-14-16-32-22-12-8-6-10-20(22)30(3,4)28(18)32;33-29-27(21-9-5-17-31-23-11-3-1-7-19(23)13-15-25(21)31)30(34)28(29)22-10-6-18-32-24-12-4-2-8-20(24)14-16-26(22)32;33-27-25(17-7-5-13-31-21-11-3-1-9-19(21)29-15-23(17)31)28(34)26(27)18-8-6-14-32-22-12-4-2-10-20(22)30-16-24(18)32;29-23-21(15-7-5-13-27-17-9-1-3-11-19(17)31-25(15)27)24(30)22(23)16-8-6-14-28-18-10-2-4-12-20(18)32-26(16)28;29-19-17(13-5-3-11-27-15-7-1-9-25-21(15)31-23(13)27)20(30)18(19)14-6-4-12-28-16-8-2-10-26-22(16)32-24(14)28/h33-36,39-40,43-44H,5-32,37-38,41-42H2,1-4H3;17-20,23-24,27-28H,5-16,21-22,25-26H2,1-4H3;2*1-4,7-10,13-16H,5-6,11-12,17-18H2;5-12H,13-16H2,1-4H3;1-4,7-8,11-16H,5-6,9-10,17-18H2;1-4,9-12,15-16H,5-8,13-14H2;1-4,9-12H,5-8,13-14H2;1-2,7-10H,3-6,11-12H2
InChIKeyMRIZGBVPQXHTCC-UHFFFAOYSA-N
XLogP58.56
TPSA534.70 Ų
H-Bond Donors
H-Bond Acceptors47
Rotatable Bonds53
Heavy Atoms362
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004986.53
LogP ≤ 558.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1047

Analyze 4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate with MolForge

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Related Compounds

(4E)-4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-hydroxycyclobut-2-en-1-one
CID 156672720
(4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one
CID 156672699
3,5-bis(2,6-ditert-butylpyran-4-ylidene)cyclopentane-1,2,4-trione;(5E)-5-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)acenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene]-2-[2,5-ditert-butyl-7-(2,5-ditert-butyl-7-methyl-8H-cyclopenta[a]acenaphthylen-9-yl)-8H-acenaphthyleno[1,2-c]pyrrol-9-yl]-3,4-dioxocyclopenten-1-olate;(5E)-5-(2,5-ditert-butyl-7-methylacenaphthyleno[1,2-c]pyrrol-8-ium-9-ylidene)-2-(2,5-ditert-butyl-7-methyl-8H-acenaphthyleno[1,2-c]pyrrol-9-yl)-3,4-dioxocyclopenten-1-olate;(4Z)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(5Z)-5-(3,11-dimethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)-4-hydroxy-3-(6-hydroxy-3,11-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)cyclopent-3-ene-1,2-dione;(5Z)-3,4-dioxo-5-[(3-phenylbenzo[h]thiochromen-1-ium-4-yl)methylidene]-2-[(E)-(2-phenylbenzo[h]thiochromen-4-ylidene)methyl]cyclopenten-1-olate;(5Z)-3,4-dioxo-2-[(E)-(2-phenylchromen-4-ylidene)methyl]-5-[(3-phenylchromenylium-4-yl)methylidene]cyclopenten-1-olate;(5E)-5-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 163696118
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 117069348
4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one
CID 158042629
lithium benzoyl-[4-(2-ethylhexoxy)-2-methylphenyl]phosphanide
CID 141016907
2-[2-[2-[[1-(3-carboxypropyl)benzo[e][1,3]benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]ethoxy]benzoic acid;bis(1-ethylpyridin-1-ium);4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid;4-[(2Z)-2-[(2Z)-2-[[3-[(2-methylphenyl)methyl]-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
CID 54014580
bis(3-(2-ethylhexoxycarbonyl)-8-(pyridin-2-yldiazenyl)quinolin-5-olate);nickel
CID 59728743
N-[2-[2-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]ethoxy]ethyl]-6-(15-oxa-4-thia-11-aza-21-azoniahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(24),2,5,7,9,16,18,20,22-nonaen-21-yl)hexanamide;6-(8-chloro-15-oxa-4-thia-11-aza-21-azoniahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(24),2,5(10),6,8,16,18,20,22-nonaen-21-yl)-N-[3-[2-[2-[10-(8-chloro-15-oxa-4-thia-11-aza-21-azoniahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(24),2,5(10),6,8,16,18,20,22-nonaen-21-yl)-5-oxodecoxy]ethoxy]ethoxy]propyl]hexanamide;3-[dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-(15-oxa-4-thia-11-aza-21-azoniahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(24),2,5,7,9,16,18,20,22-nonaen-21-yl)propyl]azanium;3-[dimethyl-[3-(2-oxochromen-3-yl)propyl]azaniumyl]propyl-[3-(4,15-dioxa-11-aza-21-azoniahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(24),2,5,7,9,16,18,20,22-nonaen-21-yl)propyl]-dimethylazanium;octaiodide;trihydroiodide
CID 158371614
2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol
CID 164768586
2-[4-(2-ethylhexoxy)-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl]phenol
CID 164768879
2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol
CID 22131584

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate?
The IUPAC name of 4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate (CID 159649289) is 4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate.
What is the SMILES notation for 4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate?
The canonical SMILES for 4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate is CC1(C)C2=C(C3=C([O-])/C(=C4/CC[N+]5=C4C(C)(C)c4ccccc45)C3=O)CCN2c2ccccc21.CCCCC(CC)COc1ccc2c(c1)N1CCCC(C3=C([O-])C(=C4CCC[n+]5c4sc4ccc(OCC(CC)CCCC)cc45)C3=O)=C1S2.CCCCCCCCC(CCCCCC)COc1ccc2c(c1)SC1=C(C3=C([O-])C(=C4CCC[n+]5c4sc4cc(OCC(CCCCCC)CCCCCCCC)ccc45)C3=O)CCCN12.O=C1C(C2=C3C=Cc4ccccc4N3CCC2)=C([O-])C1=C1CCC[n+]2c1ccc1ccccc12.O=C1C(C2=C3C=Nc4ccccc4N3CCC2)=C([O-])C1=C1CCC[n+]2c1cnc1ccccc12.O=C1C(C2=C3Oc4c(ccc5ccccc45)N3CCC2)=C([O-])C1=C1CCC[n+]2c1oc1ccc3ccccc3c12.O=C1C(C2=C3Sc4c(ccc5ccccc45)N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1c3ccccc3ccc12.O=C1C(C2=C3Sc4ccccc4N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1ccccc12.O=C1C(C2=C3Sc4ncccc4N3CCC2)=C([O-])/C1=C1/CCC[n+]2c1sc1ncccc12.
What is the InChIKey of 4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate?
The InChIKey is MRIZGBVPQXHTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H84N2O4S2.C42H52N2O4S2.C34H24N2O4.C34H24N2O2S2.C30H28N2O2.C30H24N2O2.C28H22N4O2.C26H20N2O2S2.C24H18N4O2S2/c1-5-9-13-17-19-23-29-43(27-21-15-11-7-3)41-63-45-33-35-49-51(39-45)65-57-47(31-25-37-59(49)57)53-55(61)54(56(53)62)48-32-26-38-60-50-36-34-46(40-52(50)66-58(48)60)64-42-44(28-22-16-12-8-4)30-24-20-18-14-10-6-2;1-5-9-13-27(7-3)25-47-29-17-19-35-33(23-29)43-21-11-15-31(41(43)49-35)37-39(45)38(40(37)46)32-16-12-22-44-34-24-30(18-20-36(34)50-42(32)44)48-26-28(8-4)14-10-6-2;37-30-27(23-11-5-17-35-25-15-13-20-8-2-4-10-22(20)32(25)40-33(23)35)31(38)28(30)24-12-6-18-36-29-21-9-3-1-7-19(21)14-16-26(29)39-34(24)36;37-29-27(23-11-5-17-35-25-15-13-19-7-1-3-9-21(19)31(25)39-33(23)35)30(38)28(29)24-12-6-18-36-26-16-14-20-8-2-4-10-22(20)32(26)40-34(24)36;1-29(2)19-9-5-7-11-21(19)31-15-13-17(27(29)31)23-25(33)24(26(23)34)18-14-16-32-22-12-8-6-10-20(22)30(3,4)28(18)32;33-29-27(21-9-5-17-31-23-11-3-1-7-19(23)13-15-25(21)31)30(34)28(29)22-10-6-18-32-24-12-4-2-8-20(24)14-16-26(22)32;33-27-25(17-7-5-13-31-21-11-3-1-9-19(21)29-15-23(17)31)28(34)26(27)18-8-6-14-32-22-12-4-2-10-20(22)30-16-24(18)32;29-23-21(15-7-5-13-27-17-9-1-3-11-19(17)31-25(15)27)24(30)22(23)16-8-6-14-28-18-10-2-4-12-20(18)32-26(16)28;29-19-17(13-5-3-11-27-15-7-1-9-25-21(15)31-23(13)27)20(30)18(19)14-6-4-12-28-16-8-2-10-26-22(16)32-24(14)28/h33-36,39-40,43-44H,5-32,37-38,41-42H2,1-4H3;17-20,23-24,27-28H,5-16,21-22,25-26H2,1-4H3;2*1-4,7-10,13-16H,5-6,11-12,17-18H2;5-12H,13-16H2,1-4H3;1-4,7-8,11-16H,5-6,9-10,17-18H2;1-4,9-12,15-16H,5-8,13-14H2;1-4,9-12H,5-8,13-14H2;1-2,7-10H,3-6,11-12H2.
What are the key properties of 4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate?
4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate has a molecular weight of 4986.53 g/mol, XLogP of 58.56, 53 rotatable bonds, 0 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-benzo[f]quinolizin-11-ium-4-ylidene)-2-(2,3-dihydro-1H-benzo[f]quinolizin-4-yl)-3-oxocyclobuten-1-olate;4-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-11-ium-7-ylidene)-2-(9,10-dihydro-8H-pyrido[1,2-a]quinoxalin-7-yl)-3-oxocyclobuten-1-olate;(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate;(4E)-4-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)-2-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-3-yl)-3-oxocyclobuten-1-olate;4-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[8-(2-ethylhexoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;4-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene]-2-[7-(2-hexyldecoxy)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl]-3-oxocyclobuten-1-olate;2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)-3-oxocyclobuten-1-olate;(4E)-3-oxo-4-(8-thia-6-aza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-10-ylidene)-2-(8-thia-1,6-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,9-tetraen-10-yl)cyclobuten-1-olate;(4E)-3-oxo-2-(17-thia-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(17-thia-11-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-15-ylidene)cyclobuten-1-olate is sourced from PubChem (CID 159649289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).