(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide

C258H277Cl4F6I2N12O10PS6 — CID 161044263

IUPAC(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide
SMILESCCCCCCCN1C(=CC=C2CCC(C=CC3=[N+](CCCCCCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21.CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(OC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.F[P-](F)(F)(F)(F)F.[I-].[I-]
InChIInChI=1S/C48H49N2S.C47H47N2O.C43H58ClN2.C40H40ClN2.C31H34ClN2.C28H28ClN2S2.3C7H8O3S.F6P.2HI/c1-7-49-40-29-25-33-17-12-14-23-38(33)44(40)47(3,4)42(49)31-27-35-19-16-20-36(46(35)51-37-21-10-9-11-22-37)28-32-43-48(5,6)45-39-24-15-13-18-34(39)26-30-41(45)50(43)8-2;1-31-19-25-36(26-20-31)50-45-34(23-29-41-46(2,3)43-37-17-10-8-13-32(37)21-27-39(43)48(41)6)15-12-16-35(45)24-30-42-47(4,5)44-38-18-11-9-14-33(38)22-28-40(44)49(42)7;1-7-9-11-13-19-31-45-37-23-17-15-21-35(37)42(3,4)39(45)29-27-33-25-26-34(41(33)44)28-30-40-43(5,6)36-22-16-18-24-38(36)46(40)32-20-14-12-10-8-2;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;1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;1-3-30-22-12-5-7-14-24(22)32-26(30)18-16-20-10-9-11-21(28(20)29)17-19-27-31(4-2)23-13-6-8-15-25(23)33-27;3*1-6-2-4-7(5-3-6)11(8,9)10;1-7(2,3,4,5)6;;/h9-15,17-18,21-32H,7-8,16,19-20H2,1-6H3;8-11,13-14,17-30H,12,15-16H2,1-7H3;15-18,21-24,27-30H,7-14,19-20,25-26,31-32H2,1-6H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;7-14,17-20H,15-16H2,1-6H3;5-8,12-19H,3-4,9-11H2,1-2H3;3*2-5H,1H3,(H,8,9,10);;2*1H/q6*+1;;;;-1;;/p-5
InChIKeyOZFJDJHVZXBHRT-UHFFFAOYSA-I
MW4439.11 g/mol
LogP63.51
Rot. Bonds41

About (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide (PubChem CID 161044263) has the molecular formula C258H277Cl4F6I2N12O10PS6 and a molecular weight of 4439.11 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide.

Molecular Properties

Compound Name(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide
PubChem CID161044263
Molecular FormulaC258H277Cl4F6I2N12O10PS6
Molecular Weight4439.11 g/mol
Exact Mass4433.63
IUPAC Name(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide
SMILESCCCCCCCN1C(=CC=C2CCC(C=CC3=[N+](CCCCCCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21.CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(OC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.F[P-](F)(F)(F)(F)F.[I-].[I-]
InChIInChI=1S/C48H49N2S.C47H47N2O.C43H58ClN2.C40H40ClN2.C31H34ClN2.C28H28ClN2S2.3C7H8O3S.F6P.2HI/c1-7-49-40-29-25-33-17-12-14-23-38(33)44(40)47(3,4)42(49)31-27-35-19-16-20-36(46(35)51-37-21-10-9-11-22-37)28-32-43-48(5,6)45-39-24-15-13-18-34(39)26-30-41(45)50(43)8-2;1-31-19-25-36(26-20-31)50-45-34(23-29-41-46(2,3)43-37-17-10-8-13-32(37)21-27-39(43)48(41)6)15-12-16-35(45)24-30-42-47(4,5)44-38-18-11-9-14-33(38)22-28-40(44)49(42)7;1-7-9-11-13-19-31-45-37-23-17-15-21-35(37)42(3,4)39(45)29-27-33-25-26-34(41(33)44)28-30-40-43(5,6)36-22-16-18-24-38(36)46(40)32-20-14-12-10-8-2;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;1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;1-3-30-22-12-5-7-14-24(22)32-26(30)18-16-20-10-9-11-21(28(20)29)17-19-27-31(4-2)23-13-6-8-15-25(23)33-27;3*1-6-2-4-7(5-3-6)11(8,9)10;1-7(2,3,4,5)6;;/h9-15,17-18,21-32H,7-8,16,19-20H2,1-6H3;8-11,13-14,17-30H,12,15-16H2,1-7H3;15-18,21-24,27-30H,7-14,19-20,25-26,31-32H2,1-6H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;7-14,17-20H,15-16H2,1-6H3;5-8,12-19H,3-4,9-11H2,1-2H3;3*2-5H,1H3,(H,8,9,10);;2*1H/q6*+1;;;;-1;;/p-5
InChIKeyOZFJDJHVZXBHRT-UHFFFAOYSA-I
XLogP63.51
TPSA219.20 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms299
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004439.11
LogP ≤ 563.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide?
The IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide (CID 161044263) is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide.
What is the SMILES notation for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide?
The canonical SMILES for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide is CCCCCCCN1C(=CC=C2CCC(C=CC3=[N+](CCCCCCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21.CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(OC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.F[P-](F)(F)(F)(F)F.[I-].[I-].
What is the InChIKey of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide?
The InChIKey is OZFJDJHVZXBHRT-UHFFFAOYSA-I. The full InChI is InChI=1S/C48H49N2S.C47H47N2O.C43H58ClN2.C40H40ClN2.C31H34ClN2.C28H28ClN2S2.3C7H8O3S.F6P.2HI/c1-7-49-40-29-25-33-17-12-14-23-38(33)44(40)47(3,4)42(49)31-27-35-19-16-20-36(46(35)51-37-21-10-9-11-22-37)28-32-43-48(5,6)45-39-24-15-13-18-34(39)26-30-41(45)50(43)8-2;1-31-19-25-36(26-20-31)50-45-34(23-29-41-46(2,3)43-37-17-10-8-13-32(37)21-27-39(43)48(41)6)15-12-16-35(45)24-30-42-47(4,5)44-38-18-11-9-14-33(38)22-28-40(44)49(42)7;1-7-9-11-13-19-31-45-37-23-17-15-21-35(37)42(3,4)39(45)29-27-33-25-26-34(41(33)44)28-30-40-43(5,6)36-22-16-18-24-38(36)46(40)32-20-14-12-10-8-2;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;1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;1-3-30-22-12-5-7-14-24(22)32-26(30)18-16-20-10-9-11-21(28(20)29)17-19-27-31(4-2)23-13-6-8-15-25(23)33-27;3*1-6-2-4-7(5-3-6)11(8,9)10;1-7(2,3,4,5)6;;/h9-15,17-18,21-32H,7-8,16,19-20H2,1-6H3;8-11,13-14,17-30H,12,15-16H2,1-7H3;15-18,21-24,27-30H,7-14,19-20,25-26,31-32H2,1-6H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;7-14,17-20H,15-16H2,1-6H3;5-8,12-19H,3-4,9-11H2,1-2H3;3*2-5H,1H3,(H,8,9,10);;2*1H/q6*+1;;;;-1;;/p-5.
What are the key properties of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide?
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide has a molecular weight of 4439.11 g/mol, XLogP of 63.51, 41 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;2-[2-[2-chloro-3-[2-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-heptyl-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;tris(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;hexafluorophosphate;diiodide is sourced from PubChem (CID 161044263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).