2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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

C291H326F6Fe2N18O9S2+8 — CID 162275100

IUPAC2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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
SMILESC(/C=C/c1sc2ccccc2[n+]1CCCCC1CCCC1)=C1/SCCN1CCC1CCCC1.C1CCCC1.C1CCCC1.C=Cc1ccc(CC2(C)C(/C=C/C=C3/N(C)c4ccccc4C3(C)Cc3ccc(C=C)cc3)=[N+](C)c3ccccc32)cc1.CC(C)Oc1ccc(CCN2/C(=C/C=C/C3=[N+](CCc4ccc(OC(C)C)cc4)c4ccc(C(F)(F)F)cc4C3(C)C)C(C)(C)c3cc(C(F)(F)F)ccc32)cc1.CC1(C)C(/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CCCCn1c(=CC=CC2=[N+](Cc3ccccc3)c3ccccc3C2(C)C)c2cccc3cccc1c32.CC[n+]1c(C=CC=C2N(CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)oc2ccccc21.CN1/C(=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=C(C#N)C=Cc2ccc3ccccc3[n+]2C)C=Cc2ccccc21.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2]
InChIInChI=1S/C47H51F6N2O2.C41H41N2.C37H36N2O4.2C35H35N2.C29H41N2S2.C27H32N3O3.C26H22N3.2C5H10.4CH3.2Fe/c1-30(2)56-36-18-12-32(13-19-36)24-26-54-40-22-16-34(46(48,49)50)28-38(40)44(5,6)42(54)10-9-11-43-45(7,8)39-29-35(47(51,52)53)17-23-41(39)55(43)27-25-33-14-20-37(21-15-33)57-31(3)4;1-7-30-20-24-32(25-21-30)28-40(3)34-14-9-11-16-36(34)42(5)38(40)18-13-19-39-41(4,29-33-26-22-31(8-2)23-27-33)35-15-10-12-17-37(35)43(39)6;1-36(2)30(38(22-20-32(40)41)28-18-16-24-10-5-7-12-26(24)34(28)36)14-9-15-31-37(3,4)35-27-13-8-6-11-25(27)17-19-29(35)39(31)23-21-33(42)43;1-34(2)30(36(5)28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-7-9-19-31-35(3,4)33-27-17-13-11-15-25(27)21-23-29(33)37(31)6;1-4-5-24-36-30(28-18-11-16-27-17-12-22-32(36)34(27)28)21-13-23-33-35(2,3)29-19-9-10-20-31(29)37(33)25-26-14-7-6-8-15-26;1-2-11-24(10-1)14-7-8-20-31-26-15-5-6-16-27(26)33-29(31)18-9-17-28-30(22-23-32-28)21-19-25-12-3-4-13-25;1-6-28-23-10-7-8-11-24(23)33-26(28)13-9-12-25-27(4,5)21-18-20(30(31)32)14-15-22(21)29(25)17-16-19(2)3;1-28-23(17-13-21-7-3-5-9-25(21)28)15-11-20(19-27)12-16-24-18-14-22-8-4-6-10-26(22)29(24)2;2*1-2-4-5-3-1;;;;;;/h9-23,28-31H,24-27H2,1-8H3;7-27H,1-2,28-29H2,3-6H3;5-19H,20-23H2,1-4H3,(H-,40,41,42,43);7-23H,1-6H3;6-23H,4-5,24-25H2,1-3H3;5-6,9,15-18,24-25H,1-4,7-8,10-14,19-23H2;7-15,18-19H,6,16-17H2,1-5H3;3-18H,1-2H3;2*1-5H2;4*1H3;;/q2*+1;;5*+1;;;4*-1;2*+2/p+1
InChIKeyRJHGDIRRZIQEOY-UHFFFAOYSA-O
MW4509.74 g/mol
LogP70.89
Rot. Bonds58

About 2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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

2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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 (PubChem CID 162275100) has the molecular formula C291H326F6Fe2N18O9S2+8 and a molecular weight of 4509.74 g/mol. Its IUPAC name is 2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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.

Molecular Properties

Compound Name2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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
PubChem CID162275100
Molecular FormulaC291H326F6Fe2N18O9S2+8
Molecular Weight4509.74 g/mol
Exact Mass4506.36
IUPAC Name2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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
SMILESC(/C=C/c1sc2ccccc2[n+]1CCCCC1CCCC1)=C1/SCCN1CCC1CCCC1.C1CCCC1.C1CCCC1.C=Cc1ccc(CC2(C)C(/C=C/C=C3/N(C)c4ccccc4C3(C)Cc3ccc(C=C)cc3)=[N+](C)c3ccccc32)cc1.CC(C)Oc1ccc(CCN2/C(=C/C=C/C3=[N+](CCc4ccc(OC(C)C)cc4)c4ccc(C(F)(F)F)cc4C3(C)C)C(C)(C)c3cc(C(F)(F)F)ccc32)cc1.CC1(C)C(/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CCCCn1c(=CC=CC2=[N+](Cc3ccccc3)c3ccccc3C2(C)C)c2cccc3cccc1c32.CC[n+]1c(C=CC=C2N(CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)oc2ccccc21.CN1/C(=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=C(C#N)C=Cc2ccc3ccccc3[n+]2C)C=Cc2ccccc21.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2]
InChIInChI=1S/C47H51F6N2O2.C41H41N2.C37H36N2O4.2C35H35N2.C29H41N2S2.C27H32N3O3.C26H22N3.2C5H10.4CH3.2Fe/c1-30(2)56-36-18-12-32(13-19-36)24-26-54-40-22-16-34(46(48,49)50)28-38(40)44(5,6)42(54)10-9-11-43-45(7,8)39-29-35(47(51,52)53)17-23-41(39)55(43)27-25-33-14-20-37(21-15-33)57-31(3)4;1-7-30-20-24-32(25-21-30)28-40(3)34-14-9-11-16-36(34)42(5)38(40)18-13-19-39-41(4,29-33-26-22-31(8-2)23-27-33)35-15-10-12-17-37(35)43(39)6;1-36(2)30(38(22-20-32(40)41)28-18-16-24-10-5-7-12-26(24)34(28)36)14-9-15-31-37(3,4)35-27-13-8-6-11-25(27)17-19-29(35)39(31)23-21-33(42)43;1-34(2)30(36(5)28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-7-9-19-31-35(3,4)33-27-17-13-11-15-25(27)21-23-29(33)37(31)6;1-4-5-24-36-30(28-18-11-16-27-17-12-22-32(36)34(27)28)21-13-23-33-35(2,3)29-19-9-10-20-31(29)37(33)25-26-14-7-6-8-15-26;1-2-11-24(10-1)14-7-8-20-31-26-15-5-6-16-27(26)33-29(31)18-9-17-28-30(22-23-32-28)21-19-25-12-3-4-13-25;1-6-28-23-10-7-8-11-24(23)33-26(28)13-9-12-25-27(4,5)21-18-20(30(31)32)14-15-22(21)29(25)17-16-19(2)3;1-28-23(17-13-21-7-3-5-9-25(21)28)15-11-20(19-27)12-16-24-18-14-22-8-4-6-10-26(22)29(24)2;2*1-2-4-5-3-1;;;;;;/h9-23,28-31H,24-27H2,1-8H3;7-27H,1-2,28-29H2,3-6H3;5-19H,20-23H2,1-4H3,(H-,40,41,42,43);7-23H,1-6H3;6-23H,4-5,24-25H2,1-3H3;5-6,9,15-18,24-25H,1-4,7-8,10-14,19-23H2;7-15,18-19H,6,16-17H2,1-5H3;3-18H,1-2H3;2*1-5H2;4*1H3;;/q2*+1;;5*+1;;;4*-1;2*+2/p+1
InChIKeyRJHGDIRRZIQEOY-UHFFFAOYSA-O
XLogP70.89
TPSA227.43 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds58
Heavy Atoms328
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004509.74
LogP ≤ 570.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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?
The IUPAC name of 2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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 (CID 162275100) is 2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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.
What is the SMILES notation for 2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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?
The canonical SMILES for 2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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 is C(/C=C/c1sc2ccccc2[n+]1CCCCC1CCCC1)=C1/SCCN1CCC1CCCC1.C1CCCC1.C1CCCC1.C=Cc1ccc(CC2(C)C(/C=C/C=C3/N(C)c4ccccc4C3(C)Cc3ccc(C=C)cc3)=[N+](C)c3ccccc32)cc1.CC(C)Oc1ccc(CCN2/C(=C/C=C/C3=[N+](CCc4ccc(OC(C)C)cc4)c4ccc(C(F)(F)F)cc4C3(C)C)C(C)(C)c3cc(C(F)(F)F)ccc32)cc1.CC1(C)C(/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.CCCCn1c(=CC=CC2=[N+](Cc3ccccc3)c3ccccc3C2(C)C)c2cccc3cccc1c32.CC[n+]1c(C=CC=C2N(CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)oc2ccccc21.CN1/C(=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=C(C#N)C=Cc2ccc3ccccc3[n+]2C)C=Cc2ccccc21.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].
What is the InChIKey of 2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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?
The InChIKey is RJHGDIRRZIQEOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H51F6N2O2.C41H41N2.C37H36N2O4.2C35H35N2.C29H41N2S2.C27H32N3O3.C26H22N3.2C5H10.4CH3.2Fe/c1-30(2)56-36-18-12-32(13-19-36)24-26-54-40-22-16-34(46(48,49)50)28-38(40)44(5,6)42(54)10-9-11-43-45(7,8)39-29-35(47(51,52)53)17-23-41(39)55(43)27-25-33-14-20-37(21-15-33)57-31(3)4;1-7-30-20-24-32(25-21-30)28-40(3)34-14-9-11-16-36(34)42(5)38(40)18-13-19-39-41(4,29-33-26-22-31(8-2)23-27-33)35-15-10-12-17-37(35)43(39)6;1-36(2)30(38(22-20-32(40)41)28-18-16-24-10-5-7-12-26(24)34(28)36)14-9-15-31-37(3,4)35-27-13-8-6-11-25(27)17-19-29(35)39(31)23-21-33(42)43;1-34(2)30(36(5)28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-7-9-19-31-35(3,4)33-27-17-13-11-15-25(27)21-23-29(33)37(31)6;1-4-5-24-36-30(28-18-11-16-27-17-12-22-32(36)34(27)28)21-13-23-33-35(2,3)29-19-9-10-20-31(29)37(33)25-26-14-7-6-8-15-26;1-2-11-24(10-1)14-7-8-20-31-26-15-5-6-16-27(26)33-29(31)18-9-17-28-30(22-23-32-28)21-19-25-12-3-4-13-25;1-6-28-23-10-7-8-11-24(23)33-26(28)13-9-12-25-27(4,5)21-18-20(30(31)32)14-15-22(21)29(25)17-16-19(2)3;1-28-23(17-13-21-7-3-5-9-25(21)28)15-11-20(19-27)12-16-24-18-14-22-8-4-6-10-26(22)29(24)2;2*1-2-4-5-3-1;;;;;;/h9-23,28-31H,24-27H2,1-8H3;7-27H,1-2,28-29H2,3-6H3;5-19H,20-23H2,1-4H3,(H-,40,41,42,43);7-23H,1-6H3;6-23H,4-5,24-25H2,1-3H3;5-6,9,15-18,24-25H,1-4,7-8,10-14,19-23H2;7-15,18-19H,6,16-17H2,1-5H3;3-18H,1-2H3;2*1-5H2;4*1H3;;/q2*+1;;5*+1;;;4*-1;2*+2/p+1.
What are the key properties of 2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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?
2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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 has a molecular weight of 4509.74 g/mol, XLogP of 70.89, 58 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-butylbenzo[cd]indole;carbanide;3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid;bis(cyclopentane);3-(4-cyclopentylbutyl)-2-[(E,3Z)-3-[3-(2-cyclopentylethyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;(2E)-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indole;(2E)-3-[(4-ethenylphenyl)methyl]-2-[(E)-3-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindole;bis(iron(2+));2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-(1-methylquinolin-2-ylidene)but-2-enenitrile;(2E)-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 is sourced from PubChem (CID 162275100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).