(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate

C248H249BCl5F10IN15O11PS3 — CID 158253742

IUPAC(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate
SMILESCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3ccc4ccccc4[n+]3CC)=C2Cl)C=Cc2ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccccc21.CCN1C(=CC=C2CCC/C(=C\C=C3\N(CC)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CN1CCc2ccccc2C1=CC=C1CCCC(C=Cc2c3ccccc3cc[n+]2C)=C1Cl.Cc1ccc(S(=O)(=O)[O-])cc1.FB(F)F.F[P-](F)(F)(F)(F)F.[F-].[I-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C54H54N3.C46H50N3.C40H38N3S2.C39H38ClN2.C32H32ClN2.C30H30ClN2.C7H8O3S.BF3.2ClHO4.F6P.FH.HI/c1-7-55-46-34-30-38-20-15-17-28-44(38)50(46)53(3,4)48(55)36-32-40-22-19-23-41(52(40)57(42-24-11-9-12-25-42)43-26-13-10-14-27-43)33-37-49-54(5,6)51-45-29-18-16-21-39(45)31-35-47(51)56(49)8-2;1-7-47-40-28-17-15-26-38(40)45(3,4)42(47)32-30-34-20-19-21-35(31-33-43-46(5,6)39-27-16-18-29-41(39)48(43)8-2)44(34)49(36-22-11-9-12-23-36)37-24-13-10-14-25-37;1-3-41-34-22-11-13-24-36(34)44-38(41)28-26-30-16-15-17-31(27-29-39-42(4-2)35-23-12-14-25-37(35)45-39)40(30)43(32-18-7-5-8-19-32)33-20-9-6-10-21-33;1-38(2)33(41(5)31-21-17-25-11-7-9-13-29(25)35(31)38)23-19-27-15-16-28(37(27)40)20-24-34-39(3,4)36-30-14-10-8-12-26(30)18-22-32(36)42(34)6;1-3-34-28(20-16-24-10-5-7-14-30(24)34)22-18-26-12-9-13-27(32(26)33)19-23-29-21-17-25-11-6-8-15-31(25)35(29)4-2;1-32-20-18-22-8-3-5-12-26(22)28(32)16-14-24-10-7-11-25(30(24)31)15-17-29-27-13-6-4-9-23(27)19-21-33(29)2;1-6-2-4-7(5-3-6)11(8,9)10;2-1(3)4;2*2-1(3,4)5;1-7(2,3,4,5)6;;/h9-18,20-21,24-37H,7-8,19,22-23H2,1-6H3;9-18,22-33H,7-8,19-21H2,1-6H3;5-14,18-29H,3-4,15-17H2,1-2H3;7-14,17-24H,15-16H2,1-6H3;5-8,10-11,14-23H,3-4,9,12-13H2,1-2H3;3-6,8-9,12-18,20H,7,10-11,19,21H2,1-2H3;2-5H,1H3,(H,8,9,10);;2*(H,2,3,4,5);;2*1H/q6*+1;;;;;-1;;/p-5
InChIKeyPQJUAJRRRYFXQI-UHFFFAOYSA-I
MW4247.95 g/mol
LogP50.90
Rot. Bonds34

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate (PubChem CID 158253742) has the molecular formula C248H249BCl5F10IN15O11PS3 and a molecular weight of 4247.95 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate
PubChem CID158253742
Molecular FormulaC248H249BCl5F10IN15O11PS3
Molecular Weight4247.95 g/mol
Exact Mass4242.57
IUPAC Name(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate
SMILESCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3ccc4ccccc4[n+]3CC)=C2Cl)C=Cc2ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccccc21.CCN1C(=CC=C2CCC/C(=C\C=C3\N(CC)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CN1CCc2ccccc2C1=CC=C1CCCC(C=Cc2c3ccccc3cc[n+]2C)=C1Cl.Cc1ccc(S(=O)(=O)[O-])cc1.FB(F)F.F[P-](F)(F)(F)(F)F.[F-].[I-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C54H54N3.C46H50N3.C40H38N3S2.C39H38ClN2.C32H32ClN2.C30H30ClN2.C7H8O3S.BF3.2ClHO4.F6P.FH.HI/c1-7-55-46-34-30-38-20-15-17-28-44(38)50(46)53(3,4)48(55)36-32-40-22-19-23-41(52(40)57(42-24-11-9-12-25-42)43-26-13-10-14-27-43)33-37-49-54(5,6)51-45-29-18-16-21-39(45)31-35-47(51)56(49)8-2;1-7-47-40-28-17-15-26-38(40)45(3,4)42(47)32-30-34-20-19-21-35(31-33-43-46(5,6)39-27-16-18-29-41(39)48(43)8-2)44(34)49(36-22-11-9-12-23-36)37-24-13-10-14-25-37;1-3-41-34-22-11-13-24-36(34)44-38(41)28-26-30-16-15-17-31(27-29-39-42(4-2)35-23-12-14-25-37(35)45-39)40(30)43(32-18-7-5-8-19-32)33-20-9-6-10-21-33;1-38(2)33(41(5)31-21-17-25-11-7-9-13-29(25)35(31)38)23-19-27-15-16-28(37(27)40)20-24-34-39(3,4)36-30-14-10-8-12-26(30)18-22-32(36)42(34)6;1-3-34-28(20-16-24-10-5-7-14-30(24)34)22-18-26-12-9-13-27(32(26)33)19-23-29-21-17-25-11-6-8-15-31(25)35(29)4-2;1-32-20-18-22-8-3-5-12-26(22)28(32)16-14-24-10-7-11-25(30(24)31)15-17-29-27-13-6-4-9-23(27)19-21-33(29)2;1-6-2-4-7(5-3-6)11(8,9)10;2-1(3)4;2*2-1(3,4)5;1-7(2,3,4,5)6;;/h9-18,20-21,24-37H,7-8,19,22-23H2,1-6H3;9-18,22-33H,7-8,19-21H2,1-6H3;5-14,18-29H,3-4,15-17H2,1-2H3;7-14,17-24H,15-16H2,1-6H3;5-8,10-11,14-23H,3-4,9,12-13H2,1-2H3;3-6,8-9,12-18,20H,7,10-11,19,21H2,1-2H3;2-5H,1H3,(H,8,9,10);;2*(H,2,3,4,5);;2*1H/q6*+1;;;;;-1;;/p-5
InChIKeyPQJUAJRRRYFXQI-UHFFFAOYSA-I
XLogP50.90
TPSA291.51 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms295
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004247.95
LogP ≤ 550.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate?
The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate (CID 158253742) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate.
What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate?
The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate is CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3ccc4ccccc4[n+]3CC)=C2Cl)C=Cc2ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3sc4ccccc4[n+]3CC)=C2N(c2ccccc2)c2ccccc2)Sc2ccccc21.CCN1C(=CC=C2CCC/C(=C\C=C3\N(CC)c4ccccc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CN1CCc2ccccc2C1=CC=C1CCCC(C=Cc2c3ccccc3cc[n+]2C)=C1Cl.Cc1ccc(S(=O)(=O)[O-])cc1.FB(F)F.F[P-](F)(F)(F)(F)F.[F-].[I-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate?
The InChIKey is PQJUAJRRRYFXQI-UHFFFAOYSA-I. The full InChI is InChI=1S/C54H54N3.C46H50N3.C40H38N3S2.C39H38ClN2.C32H32ClN2.C30H30ClN2.C7H8O3S.BF3.2ClHO4.F6P.FH.HI/c1-7-55-46-34-30-38-20-15-17-28-44(38)50(46)53(3,4)48(55)36-32-40-22-19-23-41(52(40)57(42-24-11-9-12-25-42)43-26-13-10-14-27-43)33-37-49-54(5,6)51-45-29-18-16-21-39(45)31-35-47(51)56(49)8-2;1-7-47-40-28-17-15-26-38(40)45(3,4)42(47)32-30-34-20-19-21-35(31-33-43-46(5,6)39-27-16-18-29-41(39)48(43)8-2)44(34)49(36-22-11-9-12-23-36)37-24-13-10-14-25-37;1-3-41-34-22-11-13-24-36(34)44-38(41)28-26-30-16-15-17-31(27-29-39-42(4-2)35-23-12-14-25-37(35)45-39)40(30)43(32-18-7-5-8-19-32)33-20-9-6-10-21-33;1-38(2)33(41(5)31-21-17-25-11-7-9-13-29(25)35(31)38)23-19-27-15-16-28(37(27)40)20-24-34-39(3,4)36-30-14-10-8-12-26(30)18-22-32(36)42(34)6;1-3-34-28(20-16-24-10-5-7-14-30(24)34)22-18-26-12-9-13-27(32(26)33)19-23-29-21-17-25-11-6-8-15-31(25)35(29)4-2;1-32-20-18-22-8-3-5-12-26(22)28(32)16-14-24-10-7-11-25(30(24)31)15-17-29-27-13-6-4-9-23(27)19-21-33(29)2;1-6-2-4-7(5-3-6)11(8,9)10;2-1(3)4;2*2-1(3,4)5;1-7(2,3,4,5)6;;/h9-18,20-21,24-37H,7-8,19,22-23H2,1-6H3;9-18,22-33H,7-8,19-21H2,1-6H3;5-14,18-29H,3-4,15-17H2,1-2H3;7-14,17-24H,15-16H2,1-6H3;5-8,10-11,14-23H,3-4,9,12-13H2,1-2H3;3-6,8-9,12-18,20H,7,10-11,19,21H2,1-2H3;2-5H,1H3,(H,8,9,10);;2*(H,2,3,4,5);;2*1H/q6*+1;;;;;-1;;/p-5.
What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate?
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate has a molecular weight of 4247.95 g/mol, XLogP of 50.90, 34 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;1-[2-[2-chloro-3-[2-(2-methyl-3,4-dihydroisoquinolin-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-methylisoquinolin-2-ium;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;N-[(6E)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;N-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]-diphenylazanium;4-methylbenzenesulfonate;trifluoroborane;fluoride;hexafluorophosphate;iodide;diperchlorate is sourced from PubChem (CID 158253742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).