4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate

C234H237Cl4N11O20S10 — CID 158312506

IUPAC4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC[NH+](CC)CC.CN1/C(=C/C=C/C=C2\CCC(/C=C/c3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/c3sc4c5ccccc5ccc4[n+]3C)=C2Cl)Sc2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C48H53ClN2O6S2.C48H47N2O.C48H47N2S.C36H30ClN2S2.C27H24ClN2S2.3C7H8O3S.C6H15N.ClHO4/c1-47(2)42(50(30-11-13-32-58(52,53)54)40-27-24-34-16-5-8-21-38(34)44(40)47)23-10-7-18-36-19-15-20-37(46(36)49)26-29-43-48(3,4)45-39-22-9-6-17-35(39)25-28-41(45)51(43)31-12-14-33-59(55,56)57;2*1-47(2)42(49(5)40-30-27-33-17-10-13-24-38(33)44(40)47)26-15-12-19-35-20-16-21-36(46(35)51-37-22-8-7-9-23-37)29-32-43-48(3,4)45-39-25-14-11-18-34(39)28-31-41(45)50(43)6;1-38-30-21-18-24-10-3-6-15-28(24)35(30)40-32(38)17-8-5-12-26-13-9-14-27(34(26)37)20-23-33-39(2)31-22-19-25-11-4-7-16-29(25)36(31)41-33;1-29-21-10-4-6-12-23(21)31-25(29)14-8-3-9-19-15-16-20(27(19)28)17-18-26-30(2)22-11-5-7-13-24(22)32-26;3*1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3;2-1(3,4)5/h5-10,16-18,21-29H,11-15,19-20,30-33H2,1-4H3,(H-,52,53,54,55,56,57);2*7-15,17-19,22-32H,16,20-21H2,1-6H3;3-8,10-12,15-23H,9,13-14H2,1-2H3;3-14,17-18H,15-16H2,1-2H3;3*2-5H,1H3,(H,8,9,10);4-6H2,1-3H3;(H,2,3,4,5)/q;4*+1;;;;;/p-4
InChIKeyIIBJFLTXTBMRQC-UHFFFAOYSA-J
MW3986.01 g/mol
LogP50.62
Rot. Bonds40

About 4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate

4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate (PubChem CID 158312506) has the molecular formula C234H237Cl4N11O20S10 and a molecular weight of 3986.01 g/mol. Its IUPAC name is 4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate.

Molecular Properties

Compound Name4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate
PubChem CID158312506
Molecular FormulaC234H237Cl4N11O20S10
Molecular Weight3986.01 g/mol
Exact Mass3980.38
IUPAC Name4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC[NH+](CC)CC.CN1/C(=C/C=C/C=C2\CCC(/C=C/c3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/c3sc4c5ccccc5ccc4[n+]3C)=C2Cl)Sc2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C48H53ClN2O6S2.C48H47N2O.C48H47N2S.C36H30ClN2S2.C27H24ClN2S2.3C7H8O3S.C6H15N.ClHO4/c1-47(2)42(50(30-11-13-32-58(52,53)54)40-27-24-34-16-5-8-21-38(34)44(40)47)23-10-7-18-36-19-15-20-37(46(36)49)26-29-43-48(3,4)45-39-22-9-6-17-35(39)25-28-41(45)51(43)31-12-14-33-59(55,56)57;2*1-47(2)42(49(5)40-30-27-33-17-10-13-24-38(33)44(40)47)26-15-12-19-35-20-16-21-36(46(35)51-37-22-8-7-9-23-37)29-32-43-48(3,4)45-39-25-14-11-18-34(39)28-31-41(45)50(43)6;1-38-30-21-18-24-10-3-6-15-28(24)35(30)40-32(38)17-8-5-12-26-13-9-14-27(34(26)37)20-23-33-39(2)31-22-19-25-11-4-7-16-29(25)36(31)41-33;1-29-21-10-4-6-12-23(21)31-25(29)14-8-3-9-19-15-16-20(27(19)28)17-18-26-30(2)22-11-5-7-13-24(22)32-26;3*1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3;2-1(3,4)5/h5-10,16-18,21-29H,11-15,19-20,30-33H2,1-4H3,(H-,52,53,54,55,56,57);2*7-15,17-19,22-32H,16,20-21H2,1-6H3;3-8,10-12,15-23H,9,13-14H2,1-2H3;3-14,17-18H,15-16H2,1-2H3;3*2-5H,1H3,(H,8,9,10);4-6H2,1-3H3;(H,2,3,4,5)/q;4*+1;;;;;/p-4
InChIKeyIIBJFLTXTBMRQC-UHFFFAOYSA-J
XLogP50.62
TPSA424.90 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds40
Heavy Atoms279
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003986.01
LogP ≤ 550.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Analyze 4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate with MolForge

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Launch Full Analysis

Related Compounds

1,1-bis(trifluoromethylsulfonyl)ethane;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide)
CID 158481911
1,1-bis(trifluoromethylsulfonyl)ethane;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-naphthalen-1-yloxyethyl)indole;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propylbenzo[g][1,3]benzothiazol-3-ium;2-[2-[2-chloro-3-[2-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-propyl-1,3-benzothiazol-3-ium;2-[7-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-4-phenylhepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole;tris(methyl(trifluoromethylsulfonyl)azanide)
CID 161008062
CID 137327276
CID 137327276
CID 157276431
CID 157276431
bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide
CID 157451024
4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1,3-trimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium
CID 157464078
3-Butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-methoxy-1,3-benzothiazol-3-ium;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;3-butyl-2-[3-(3-butyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-6-methyl-1,3-benzothiazole;3-butyl-2-[3-(1-butyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium;hexaperchlorate
CID 157750009
CID 157756379
CID 157756379
CID 157930555
CID 157930555
CID 158117776
CID 158117776
2-[3-(5-Chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[4-[[2-[3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-methyl-3-(3-methylbutyl)benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indole;2-[3-[1-[[4-[4-[[1,3-dimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-propyl-1,3-benzothiazol-3-ium
CID 158227745
CID 158276727
CID 158276727

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate?
The IUPAC name of 4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate (CID 158312506) is 4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate.
What is the SMILES notation for 4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate?
The canonical SMILES for 4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC[NH+](CC)CC.CN1/C(=C/C=C/C=C2\CCC(/C=C/c3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/c3sc4c5ccccc5ccc4[n+]3C)=C2Cl)Sc2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate?
The InChIKey is IIBJFLTXTBMRQC-UHFFFAOYSA-J. The full InChI is InChI=1S/C48H53ClN2O6S2.C48H47N2O.C48H47N2S.C36H30ClN2S2.C27H24ClN2S2.3C7H8O3S.C6H15N.ClHO4/c1-47(2)42(50(30-11-13-32-58(52,53)54)40-27-24-34-16-5-8-21-38(34)44(40)47)23-10-7-18-36-19-15-20-37(46(36)49)26-29-43-48(3,4)45-39-22-9-6-17-35(39)25-28-41(45)51(43)31-12-14-33-59(55,56)57;2*1-47(2)42(49(5)40-30-27-33-17-10-13-24-38(33)44(40)47)26-15-12-19-35-20-16-21-36(46(35)51-37-22-8-7-9-23-37)29-32-43-48(3,4)45-39-25-14-11-18-34(39)28-31-41(45)50(43)6;1-38-30-21-18-24-10-3-6-15-28(24)35(30)40-32(38)17-8-5-12-26-13-9-14-27(34(26)37)20-23-33-39(2)31-22-19-25-11-4-7-16-29(25)36(31)41-33;1-29-21-10-4-6-12-23(21)31-25(29)14-8-3-9-19-15-16-20(27(19)28)17-18-26-30(2)22-11-5-7-13-24(22)32-26;3*1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3;2-1(3,4)5/h5-10,16-18,21-29H,11-15,19-20,30-33H2,1-4H3,(H-,52,53,54,55,56,57);2*7-15,17-19,22-32H,16,20-21H2,1-6H3;3-8,10-12,15-23H,9,13-14H2,1-2H3;3-14,17-18H,15-16H2,1-2H3;3*2-5H,1H3,(H,8,9,10);4-6H2,1-3H3;(H,2,3,4,5)/q;4*+1;;;;;/p-4.
What are the key properties of 4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate?
4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate has a molecular weight of 3986.01 g/mol, XLogP of 50.62, 40 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;tris(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate is sourced from PubChem (CID 158312506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).