(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate

C229H236BrCl4N11O20S8 — CID 158407087

IUPAC(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate
SMILESCC1(C)C(/C=C/C2=C(Cl)/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=C2\CCC(/C=C/c3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Br)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1ccc(Cl)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C46H51ClN2O6S2.C46H45N2O.C46H45N2S.C40H40BrN2.C25H22ClN2S2.2C7H8O3S.C6H5ClO3S.C6H15N.ClHO4/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;2*1-45(2)40(47(5)38-27-23-31-15-10-12-21-36(31)42(38)45)29-25-33-17-14-18-34(44(33)49-35-19-8-7-9-20-35)26-30-41-46(3,4)43-37-22-13-11-16-32(37)24-28-39(43)48(41)6;1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-27-19-7-3-5-9-21(19)29-23(27)15-13-17-11-12-18(25(17)26)14-16-24-28(2)20-8-4-6-10-22(20)30-24;2*1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-3-6(4-2-5)11(8,9)10;1-4-7(5-2)6-3;2-1(3,4)5/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);2*7-13,15-16,19-30H,14,17-18H2,1-6H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;3-10,13-16H,11-12H2,1-2H3;2*2-5H,1H3,(H,8,9,10);1-4H,(H,8,9,10);4-6H2,1-3H3;(H,2,3,4,5)/q;4*+1;;;;;/p-4
InChIKeyJNKKRCQTOULULS-UHFFFAOYSA-J
MW3940.72 g/mol
LogP49.07
Rot. Bonds35

About (2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate

(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate (PubChem CID 158407087) has the molecular formula C229H236BrCl4N11O20S8 and a molecular weight of 3940.72 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate
PubChem CID158407087
Molecular FormulaC229H236BrCl4N11O20S8
Molecular Weight3940.72 g/mol
Exact Mass3934.35
IUPAC Name(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate
SMILESCC1(C)C(/C=C/C2=C(Cl)/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=C2\CCC(/C=C/c3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Br)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1ccc(Cl)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C46H51ClN2O6S2.C46H45N2O.C46H45N2S.C40H40BrN2.C25H22ClN2S2.2C7H8O3S.C6H5ClO3S.C6H15N.ClHO4/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;2*1-45(2)40(47(5)38-27-23-31-15-10-12-21-36(31)42(38)45)29-25-33-17-14-18-34(44(33)49-35-19-8-7-9-20-35)26-30-41-46(3,4)43-37-22-13-11-16-32(37)24-28-39(43)48(41)6;1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-27-19-7-3-5-9-21(19)29-23(27)15-13-17-11-12-18(25(17)26)14-16-24-28(2)20-8-4-6-10-22(20)30-24;2*1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-3-6(4-2-5)11(8,9)10;1-4-7(5-2)6-3;2-1(3,4)5/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);2*7-13,15-16,19-30H,14,17-18H2,1-6H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;3-10,13-16H,11-12H2,1-2H3;2*2-5H,1H3,(H,8,9,10);1-4H,(H,8,9,10);4-6H2,1-3H3;(H,2,3,4,5)/q;4*+1;;;;;/p-4
InChIKeyJNKKRCQTOULULS-UHFFFAOYSA-J
XLogP49.07
TPSA424.03 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms273
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003940.72
LogP ≤ 549.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Analyze (2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate with MolForge

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Launch Full Analysis

Related Compounds

CID 157930555
CID 157930555
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
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
dipotassium;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methylbenzo[g][1,3]benzothiazole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;3-[(2E)-2-[[3-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;tris(4-methylbenzenesulfonate);sulfur dioxide;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate
CID 158520972
CID 158542677
CID 158542677
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;[2,7-diphenyl-6-propyl-9-(2-sulfophenyl)xanthen-3-ylidene]-ethylazanium;(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];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole;chloride;tetraiodide;perchlorate
CID 158740176
CID 160424451
CID 160424451
CID 160537236
CID 160537236
CID 160844200
CID 160844200
CID 161044263
CID 161044263
butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 161113974
(2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
CID 165038283

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate?
The IUPAC name of (2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate (CID 158407087) is (2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate.
What is the SMILES notation for (2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate?
The canonical SMILES for (2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate is CC1(C)C(/C=C/C2=C(Cl)/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=C2\CCC(/C=C/c3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Br)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1ccc(Cl)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate?
The InChIKey is JNKKRCQTOULULS-UHFFFAOYSA-J. The full InChI is InChI=1S/C46H51ClN2O6S2.C46H45N2O.C46H45N2S.C40H40BrN2.C25H22ClN2S2.2C7H8O3S.C6H5ClO3S.C6H15N.ClHO4/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;2*1-45(2)40(47(5)38-27-23-31-15-10-12-21-36(31)42(38)45)29-25-33-17-14-18-34(44(33)49-35-19-8-7-9-20-35)26-30-41-46(3,4)43-37-22-13-11-16-32(37)24-28-39(43)48(41)6;1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-27-19-7-3-5-9-21(19)29-23(27)15-13-17-11-12-18(25(17)26)14-16-24-28(2)20-8-4-6-10-22(20)30-24;2*1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-3-6(4-2-5)11(8,9)10;1-4-7(5-2)6-3;2-1(3,4)5/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);2*7-13,15-16,19-30H,14,17-18H2,1-6H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;3-10,13-16H,11-12H2,1-2H3;2*2-5H,1H3,(H,8,9,10);1-4H,(H,8,9,10);4-6H2,1-3H3;(H,2,3,4,5)/q;4*+1;;;;;/p-4.
What are the key properties of (2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate?
(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate has a molecular weight of 3940.72 g/mol, XLogP of 49.07, 35 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-chlorobenzenesulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;bis(4-methylbenzenesulfonate);triethylazanium;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;perchlorate is sourced from PubChem (CID 158407087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).