(2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate

C291H316F6N16O27 — CID 158785452

IUPAC(2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate
SMILESCC1(C)C(/C=C2\C(=O)C(=O)C(/C=C3\N(CC(F)(F)F)c4c(ccc5ccccc45)C3(C)C)=C2[O-])=[N+](CC(F)(F)F)c2c1ccc1ccccc21.CCC1(CC)C(/C=C2\C(=O)C(=O)C(/C=C3\N(C)c4ccccc4C3(CC)CC)=C2[O-])=[N+](C)c2ccccc21.CCCCC(CC)CN1C(=CC2=C([O-])C(=CC3=[N+](CC(CC)CCCC)c4ccccc4C3(C)C)C(=O)C2=O)C(C)(C)c2ccccc21.CCCCCCCCCCCCCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCCCCCCCCCCCCCC)c4ccc5ccccc5c4C3(C)C)C(=O)C2=O)C(C)(C)c2c1ccc1ccccc21.CCCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCCCC)c4cc5ccccc5cc4C3(C)C)C(=O)C2=O)C(C)(C)c2cc3ccccc3cc21.O=C(O)CN1C(=CC2=C([O-])C(=Cc3oc4ccccc4[n+]3CC(=O)O)C(=O)C2=O)Oc2ccccc21.O=C1C(=Cc2nc3c(ccc4ccccc43)[nH]2)C(O)=C(O)/C1=C\c1nc2c(ccc3ccccc32)[nH]1
InChIInChI=1S/C71H100N2O3.C51H60N2O3.C43H56N2O3.C39H30F6N2O3.C33H36N2O3.C29H18N4O3.C25H16N2O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-51-72-61-49-47-55-43-37-39-45-57(55)65(61)70(3,4)63(72)53-59-67(74)60(69(76)68(59)75)54-64-71(5,6)66-58-46-40-38-44-56(58)48-50-62(66)73(64)52-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-7-9-11-13-15-21-27-52-43-31-37-25-19-17-23-35(37)29-41(43)50(3,4)45(52)33-39-47(54)40(49(56)48(39)55)34-46-51(5,6)42-30-36-24-18-20-26-38(36)32-44(42)53(46)28-22-16-14-12-10-8-2;1-9-13-19-29(11-3)27-44-35-23-17-15-21-33(35)42(5,6)37(44)25-31-39(46)32(41(48)40(31)47)26-38-43(7,8)34-22-16-18-24-36(34)45(38)28-30(12-4)20-14-10-2;1-36(2)27-15-13-21-9-5-7-11-23(21)31(27)46(19-38(40,41)42)29(36)17-25-33(48)26(35(50)34(25)49)18-30-37(3,4)28-16-14-22-10-6-8-12-24(22)32(28)47(30)20-39(43,44)45;1-7-32(8-2)23-15-11-13-17-25(23)34(5)27(32)19-21-29(36)22(31(38)30(21)37)20-28-33(9-3,10-4)24-16-12-14-18-26(24)35(28)6;34-27-19(13-23-30-21-11-9-15-5-1-3-7-17(15)25(21)32-23)28(35)29(36)20(27)14-24-31-22-12-10-16-6-2-4-8-18(16)26(22)33-24;28-21(29)11-26-15-5-1-3-7-17(15)35-19(26)9-13-23(32)14(25(34)24(13)33)10-20-27(12-22(30)31)16-6-2-4-8-18(16)36-20/h37-40,43-50,53-54H,7-36,41-42,51-52H2,1-6H3;17-20,23-26,29-34H,7-16,21-22,27-28H2,1-6H3;15-18,21-26,29-30H,9-14,19-20,27-28H2,1-8H3;5-18H,19-20H2,1-4H3;11-20H,7-10H2,1-6H3;1-14,35-36H,(H,30,32)(H,31,33);1-10H,11-12H2,(H2-,28,29,30,31,32,33,34)/b;;;;;19-13-,20-14?;
InChIKeyZLRZXOSGZCGWHC-OSXGRCTQSA-N
MW4583.80 g/mol
LogP59.63
Rot. Bonds84

About (2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate

(2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate (PubChem CID 158785452) has the molecular formula C291H316F6N16O27 and a molecular weight of 4583.80 g/mol. Its IUPAC name is (2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate.

Molecular Properties

Compound Name(2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate
PubChem CID158785452
Molecular FormulaC291H316F6N16O27
Molecular Weight4583.80 g/mol
Exact Mass4580.38
IUPAC Name(2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate
SMILESCC1(C)C(/C=C2\C(=O)C(=O)C(/C=C3\N(CC(F)(F)F)c4c(ccc5ccccc45)C3(C)C)=C2[O-])=[N+](CC(F)(F)F)c2c1ccc1ccccc21.CCC1(CC)C(/C=C2\C(=O)C(=O)C(/C=C3\N(C)c4ccccc4C3(CC)CC)=C2[O-])=[N+](C)c2ccccc21.CCCCC(CC)CN1C(=CC2=C([O-])C(=CC3=[N+](CC(CC)CCCC)c4ccccc4C3(C)C)C(=O)C2=O)C(C)(C)c2ccccc21.CCCCCCCCCCCCCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCCCCCCCCCCCCCC)c4ccc5ccccc5c4C3(C)C)C(=O)C2=O)C(C)(C)c2c1ccc1ccccc21.CCCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCCCC)c4cc5ccccc5cc4C3(C)C)C(=O)C2=O)C(C)(C)c2cc3ccccc3cc21.O=C(O)CN1C(=CC2=C([O-])C(=Cc3oc4ccccc4[n+]3CC(=O)O)C(=O)C2=O)Oc2ccccc21.O=C1C(=Cc2nc3c(ccc4ccccc43)[nH]2)C(O)=C(O)/C1=C\c1nc2c(ccc3ccccc32)[nH]1
InChIInChI=1S/C71H100N2O3.C51H60N2O3.C43H56N2O3.C39H30F6N2O3.C33H36N2O3.C29H18N4O3.C25H16N2O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-51-72-61-49-47-55-43-37-39-45-57(55)65(61)70(3,4)63(72)53-59-67(74)60(69(76)68(59)75)54-64-71(5,6)66-58-46-40-38-44-56(58)48-50-62(66)73(64)52-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-7-9-11-13-15-21-27-52-43-31-37-25-19-17-23-35(37)29-41(43)50(3,4)45(52)33-39-47(54)40(49(56)48(39)55)34-46-51(5,6)42-30-36-24-18-20-26-38(36)32-44(42)53(46)28-22-16-14-12-10-8-2;1-9-13-19-29(11-3)27-44-35-23-17-15-21-33(35)42(5,6)37(44)25-31-39(46)32(41(48)40(31)47)26-38-43(7,8)34-22-16-18-24-36(34)45(38)28-30(12-4)20-14-10-2;1-36(2)27-15-13-21-9-5-7-11-23(21)31(27)46(19-38(40,41)42)29(36)17-25-33(48)26(35(50)34(25)49)18-30-37(3,4)28-16-14-22-10-6-8-12-24(22)32(28)47(30)20-39(43,44)45;1-7-32(8-2)23-15-11-13-17-25(23)34(5)27(32)19-21-29(36)22(31(38)30(21)37)20-28-33(9-3,10-4)24-16-12-14-18-26(24)35(28)6;34-27-19(13-23-30-21-11-9-15-5-1-3-7-17(15)25(21)32-23)28(35)29(36)20(27)14-24-31-22-12-10-16-6-2-4-8-18(16)26(22)33-24;28-21(29)11-26-15-5-1-3-7-17(15)35-19(26)9-13-23(32)14(25(34)24(13)33)10-20-27(12-22(30)31)16-6-2-4-8-18(16)36-20/h37-40,43-50,53-54H,7-36,41-42,51-52H2,1-6H3;17-20,23-26,29-34H,7-16,21-22,27-28H2,1-6H3;15-18,21-26,29-30H,9-14,19-20,27-28H2,1-8H3;5-18H,19-20H2,1-4H3;11-20H,7-10H2,1-6H3;1-14,35-36H,(H,30,32)(H,31,33);1-10H,11-12H2,(H2-,28,29,30,31,32,33,34)/b;;;;;19-13-,20-14?;
InChIKeyZLRZXOSGZCGWHC-OSXGRCTQSA-N
XLogP59.63
TPSA593.43 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds84
Heavy Atoms340
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004583.80
LogP ≤ 559.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Analyze (2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate?
The IUPAC name of (2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate (CID 158785452) is (2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate.
What is the SMILES notation for (2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate?
The canonical SMILES for (2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate is CC1(C)C(/C=C2\C(=O)C(=O)C(/C=C3\N(CC(F)(F)F)c4c(ccc5ccccc45)C3(C)C)=C2[O-])=[N+](CC(F)(F)F)c2c1ccc1ccccc21.CCC1(CC)C(/C=C2\C(=O)C(=O)C(/C=C3\N(C)c4ccccc4C3(CC)CC)=C2[O-])=[N+](C)c2ccccc21.CCCCC(CC)CN1C(=CC2=C([O-])C(=CC3=[N+](CC(CC)CCCC)c4ccccc4C3(C)C)C(=O)C2=O)C(C)(C)c2ccccc21.CCCCCCCCCCCCCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCCCCCCCCCCCCCC)c4ccc5ccccc5c4C3(C)C)C(=O)C2=O)C(C)(C)c2c1ccc1ccccc21.CCCCCCCCN1C(=CC2=C([O-])C(=CC3=[N+](CCCCCCCC)c4cc5ccccc5cc4C3(C)C)C(=O)C2=O)C(C)(C)c2cc3ccccc3cc21.O=C(O)CN1C(=CC2=C([O-])C(=Cc3oc4ccccc4[n+]3CC(=O)O)C(=O)C2=O)Oc2ccccc21.O=C1C(=Cc2nc3c(ccc4ccccc43)[nH]2)C(O)=C(O)/C1=C\c1nc2c(ccc3ccccc32)[nH]1.
What is the InChIKey of (2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate?
The InChIKey is ZLRZXOSGZCGWHC-OSXGRCTQSA-N. The full InChI is InChI=1S/C71H100N2O3.C51H60N2O3.C43H56N2O3.C39H30F6N2O3.C33H36N2O3.C29H18N4O3.C25H16N2O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-51-72-61-49-47-55-43-37-39-45-57(55)65(61)70(3,4)63(72)53-59-67(74)60(69(76)68(59)75)54-64-71(5,6)66-58-46-40-38-44-56(58)48-50-62(66)73(64)52-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-7-9-11-13-15-21-27-52-43-31-37-25-19-17-23-35(37)29-41(43)50(3,4)45(52)33-39-47(54)40(49(56)48(39)55)34-46-51(5,6)42-30-36-24-18-20-26-38(36)32-44(42)53(46)28-22-16-14-12-10-8-2;1-9-13-19-29(11-3)27-44-35-23-17-15-21-33(35)42(5,6)37(44)25-31-39(46)32(41(48)40(31)47)26-38-43(7,8)34-22-16-18-24-36(34)45(38)28-30(12-4)20-14-10-2;1-36(2)27-15-13-21-9-5-7-11-23(21)31(27)46(19-38(40,41)42)29(36)17-25-33(48)26(35(50)34(25)49)18-30-37(3,4)28-16-14-22-10-6-8-12-24(22)32(28)47(30)20-39(43,44)45;1-7-32(8-2)23-15-11-13-17-25(23)34(5)27(32)19-21-29(36)22(31(38)30(21)37)20-28-33(9-3,10-4)24-16-12-14-18-26(24)35(28)6;34-27-19(13-23-30-21-11-9-15-5-1-3-7-17(15)25(21)32-23)28(35)29(36)20(27)14-24-31-22-12-10-16-6-2-4-8-18(16)26(22)33-24;28-21(29)11-26-15-5-1-3-7-17(15)35-19(26)9-13-23(32)14(25(34)24(13)33)10-20-27(12-22(30)31)16-6-2-4-8-18(16)36-20/h37-40,43-50,53-54H,7-36,41-42,51-52H2,1-6H3;17-20,23-26,29-34H,7-16,21-22,27-28H2,1-6H3;15-18,21-26,29-30H,9-14,19-20,27-28H2,1-8H3;5-18H,19-20H2,1-4H3;11-20H,7-10H2,1-6H3;1-14,35-36H,(H,30,32)(H,31,33);1-10H,11-12H2,(H2-,28,29,30,31,32,33,34)/b;;;;;19-13-,20-14?;.
What are the key properties of (2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate?
(2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate has a molecular weight of 4583.80 g/mol, XLogP of 59.63, 84 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2,5-bis(3H-benzo[e]benzimidazol-2-ylmethylidene)-3,4-dihydroxycyclopent-3-en-1-one;5-[[3-(carboxymethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(carboxymethyl)-1,3-benzoxazol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[(3,3-diethyl-1-methylindol-1-ium-2-yl)methylidene]-2-[(Z)-(3,3-diethyl-1-methylindol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(1,1-dimethyl-3-octadecylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(1,1-dimethyl-3-octadecylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;5-[(3,3-dimethyl-1-octylbenzo[f]indol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-octylbenzo[f]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate;(5Z)-5-[[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(2,2,2-trifluoroethyl)benzo[g]indol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate;5-[[1-(2-ethylhexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(2-ethylhexyl)-3,3-dimethylindol-2-ylidene]methyl]-3,4-dioxocyclopenten-1-olate is sourced from PubChem (CID 158785452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).