(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate

C248H246BCl3F4I4N16O8S4 — CID 158795449

IUPAC(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate
SMILESCCCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.CCN1C(=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.CCn1c(-c2ccccc2)c(C(=CC=C/C(=C2\C(c3ccccc3)=[N+](CC)c3ccccc32)c2c(-c3ccccc3)n(CC)c3ccccc23)c2c(-c3ccccc3)n(CC)c3ccccc23)c2ccccc21.CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=CC2[NH+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.FB(F)F.[F-].[I-].[I-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C69H59N4.C46H52ClN2.C33H33N2.C29H25N2S2.C25H30N2.C25H25N2.C21H21N2S2.BF3.2ClHO4.FH.4HI/c1-5-70-58-44-25-21-38-52(58)62(66(70)48-30-13-9-14-31-48)56(63-53-39-22-26-45-59(53)71(6-2)67(63)49-32-15-10-16-33-49)42-29-43-57(64-54-40-23-27-46-60(54)72(7-3)68(64)50-34-17-11-18-35-50)65-55-41-24-28-47-61(55)73(8-4)69(65)51-36-19-12-20-37-51;1-7-9-30-48-38-26-22-32-16-11-13-20-36(32)42(38)45(3,4)40(48)28-24-34-18-15-19-35(44(34)47)25-29-41-46(5,6)43-37-21-14-12-17-33(37)23-27-39(43)49(41)31-10-8-2;1-32(2)28(34(5)26-20-18-22-12-7-9-14-24(22)30(26)32)16-11-17-29-33(3,4)31-25-15-10-8-13-23(25)19-21-27(31)35(29)6;1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;2-1(3)4;2*2-1(3,4)5;;;;;/h9-47H,5-8H2,1-4H3;11-14,16-17,20-29H,7-10,15,18-19,30-31H2,1-6H3;7-21H,1-6H3;5-19H,3-4H2,1-2H3;7-17,22H,1-6H3;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;;2*(H,2,3,4,5);5*1H/q4*+1;;2*+1;;;;;;;;/p-6
InChIKeyRSNGYURCGQZYCH-UHFFFAOYSA-H
MW4407.85 g/mol
LogP38.10
Rot. Bonds38

About (2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate

(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate (PubChem CID 158795449) has the molecular formula C248H246BCl3F4I4N16O8S4 and a molecular weight of 4407.85 g/mol. Its IUPAC name is (2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate.

Molecular Properties

Compound Name(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate
PubChem CID158795449
Molecular FormulaC248H246BCl3F4I4N16O8S4
Molecular Weight4407.85 g/mol
Exact Mass4403.35
IUPAC Name(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate
SMILESCCCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.CCN1C(=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.CCn1c(-c2ccccc2)c(C(=CC=C/C(=C2\C(c3ccccc3)=[N+](CC)c3ccccc32)c2c(-c3ccccc3)n(CC)c3ccccc23)c2c(-c3ccccc3)n(CC)c3ccccc23)c2ccccc21.CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=CC2[NH+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.FB(F)F.[F-].[I-].[I-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C69H59N4.C46H52ClN2.C33H33N2.C29H25N2S2.C25H30N2.C25H25N2.C21H21N2S2.BF3.2ClHO4.FH.4HI/c1-5-70-58-44-25-21-38-52(58)62(66(70)48-30-13-9-14-31-48)56(63-53-39-22-26-45-59(53)71(6-2)67(63)49-32-15-10-16-33-49)42-29-43-57(64-54-40-23-27-46-60(54)72(7-3)68(64)50-34-17-11-18-35-50)65-55-41-24-28-47-61(55)73(8-4)69(65)51-36-19-12-20-37-51;1-7-9-30-48-38-26-22-32-16-11-13-20-36(32)42(38)45(3,4)40(48)28-24-34-18-15-19-35(44(34)47)25-29-41-46(5,6)43-37-21-14-12-17-33(37)23-27-39(43)49(41)31-10-8-2;1-32(2)28(34(5)26-20-18-22-12-7-9-14-24(22)30(26)32)16-11-17-29-33(3,4)31-25-15-10-8-13-23(25)19-21-27(31)35(29)6;1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;2-1(3)4;2*2-1(3,4)5;;;;;/h9-47H,5-8H2,1-4H3;11-14,16-17,20-29H,7-10,15,18-19,30-31H2,1-6H3;7-21H,1-6H3;5-19H,3-4H2,1-2H3;7-17,22H,1-6H3;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;;2*(H,2,3,4,5);5*1H/q4*+1;;2*+1;;;;;;;;/p-6
InChIKeyRSNGYURCGQZYCH-UHFFFAOYSA-H
XLogP38.10
TPSA243.82 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004407.85
LogP ≤ 538.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze (2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate?
The IUPAC name of (2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate (CID 158795449) is (2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate.
What is the SMILES notation for (2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate?
The canonical SMILES for (2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate is CCCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.CCN1C(=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.CCn1c(-c2ccccc2)c(C(=CC=C/C(=C2\C(c3ccccc3)=[N+](CC)c3ccccc32)c2c(-c3ccccc3)n(CC)c3ccccc23)c2c(-c3ccccc3)n(CC)c3ccccc23)c2ccccc21.CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=CC2[NH+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.FB(F)F.[F-].[I-].[I-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate?
The InChIKey is RSNGYURCGQZYCH-UHFFFAOYSA-H. The full InChI is InChI=1S/C69H59N4.C46H52ClN2.C33H33N2.C29H25N2S2.C25H30N2.C25H25N2.C21H21N2S2.BF3.2ClHO4.FH.4HI/c1-5-70-58-44-25-21-38-52(58)62(66(70)48-30-13-9-14-31-48)56(63-53-39-22-26-45-59(53)71(6-2)67(63)49-32-15-10-16-33-49)42-29-43-57(64-54-40-23-27-46-60(54)72(7-3)68(64)50-34-17-11-18-35-50)65-55-41-24-28-47-61(55)73(8-4)69(65)51-36-19-12-20-37-51;1-7-9-30-48-38-26-22-32-16-11-13-20-36(32)42(38)45(3,4)40(48)28-24-34-18-15-19-35(44(34)47)25-29-41-46(5,6)43-37-21-14-12-17-33(37)23-27-39(43)49(41)31-10-8-2;1-32(2)28(34(5)26-20-18-22-12-7-9-14-24(22)30(26)32)16-11-17-29-33(3,4)31-25-15-10-8-13-23(25)19-21-27(31)35(29)6;1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;2-1(3)4;2*2-1(3,4)5;;;;;/h9-47H,5-8H2,1-4H3;11-14,16-17,20-29H,7-10,15,18-19,30-31H2,1-6H3;7-21H,1-6H3;5-19H,3-4H2,1-2H3;7-17,22H,1-6H3;5-19H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3;;2*(H,2,3,4,5);5*1H/q4*+1;;2*+1;;;;;;;;/p-6.
What are the key properties of (2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate?
(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate has a molecular weight of 4407.85 g/mol, XLogP of 38.10, 38 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;(3E)-1-ethyl-2-phenyl-3-[1,5,5-tris(1-ethyl-2-phenylindol-3-yl)penta-2,4-dienylidene]indol-1-ium;trifluoroborane;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-1,2-dihydroindol-1-ium-2-yl)prop-2-enylidene]indole;fluoride;tetraiodide;diperchlorate is sourced from PubChem (CID 158795449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).