(2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate

C191H187Cl4IN10O8S2 — CID 157212349

About (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate

(2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate (PubChem CID 157212349) has the molecular formula C191H187Cl4IN10O8S2 and a molecular weight of 3083.51 g/mol. Its IUPAC name is (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate.

Molecular Properties

• Compound Name: (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate
• PubChem CID: 157212349
• Molecular Formula: C191H187Cl4IN10O8S2
• Molecular Weight: 3083.51 g/mol
• Exact Mass: 3079.18
• IUPAC Name: (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3c(ccc4ccccc34)C2(C)C)C(C)(C)c2c1ccc1ccccc21.CCN1C(=CC=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C/C2=[N+](C)c3c(ccc4ccccc34)C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=CC=CC=CC2=[N+](C)c3c(ccc4ccccc34)C23CCCCC3)C2(CCCCC2)c2ccc3ccccc3c21.CN1C(=CC=CC=Cc2sc3ccc4ccccc4c3[n+]2C)Sc2ccc3ccccc3c21.[Cl-].[Cl-].[I-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C47H43N2.C41H43N2.2C37H39N2.C29H23N2S2.2ClHO4.2ClH.HI/c1-46(32-34-18-8-5-9-19-34)40-30-28-37-23-15-17-25-39(37)45(40)49(4)42(46)26-12-7-13-27-43-47(2,33-35-20-10-6-11-21-35)44-38-24-16-14-22-36(38)29-31-41(44)48(43)3;1-42-36(40(26-12-4-13-27-40)34-24-22-30-16-8-10-18-32(30)38(34)42)20-6-3-7-21-37-41(28-14-5-15-29-41)35-25-23-31-17-9-11-19-33(31)39(35)43(37)2;1-7-38-31-25-23-26-16-12-14-18-28(26)34(31)37(5,6)33(38)21-11-9-10-20-32-36(3,4)30-24-22-27-17-13-15-19-29(27)35(30)39(32)8-2;1-7-38-30-24-22-26-16-12-14-18-28(26)34(30)36(3,4)32(38)20-10-9-11-21-33-37(5,6)35-29-19-15-13-17-27(29)23-25-31(35)39(33)8-2;1-30-26(32-24-18-16-20-10-6-8-12-22(20)28(24)30)14-4-3-5-15-27-31(2)29-23-13-9-7-11-21(23)17-19-25(29)33-27;2*2-1(3,4)5;;;/h5-31H,32-33H2,1-4H3;3,6-11,16-25H,4-5,12-15,26-29H2,1-2H3;2*9-25H,7-8H2,1-6H3;3-19H,1-2H3;2*(H,2,3,4,5);3*1H/q5*+1;;;;;/p-5
• InChIKey: ZDPHBVDTGOLJJQ-UHFFFAOYSA-I
• XLogP: 28.73
• TPSA: 216.60 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3083.51
LogP ≤ 5	28.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate?

The IUPAC name of (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate (CID 157212349) is (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate.

What is the SMILES notation for (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate?

The canonical SMILES for (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate is CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3c(ccc4ccccc34)C2(C)C)C(C)(C)c2c1ccc1ccccc21.CCN1C(=CC=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C/C2=[N+](C)c3c(ccc4ccccc34)C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=CC=CC=CC2=[N+](C)c3c(ccc4ccccc34)C23CCCCC3)C2(CCCCC2)c2ccc3ccccc3c21.CN1C(=CC=CC=Cc2sc3ccc4ccccc4c3[n+]2C)Sc2ccc3ccccc3c21.[Cl-].[Cl-].[I-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate?

The InChIKey is ZDPHBVDTGOLJJQ-UHFFFAOYSA-I. The full InChI is InChI=1S/C47H43N2.C41H43N2.2C37H39N2.C29H23N2S2.2ClHO4.2ClH.HI/c1-46(32-34-18-8-5-9-19-34)40-30-28-37-23-15-17-25-39(37)45(40)49(4)42(46)26-12-7-13-27-43-47(2,33-35-20-10-6-11-21-35)44-38-24-16-14-22-36(38)29-31-41(44)48(43)3;1-42-36(40(26-12-4-13-27-40)34-24-22-30-16-8-10-18-32(30)38(34)42)20-6-3-7-21-37-41(28-14-5-15-29-41)35-25-23-31-17-9-11-19-33(31)39(35)43(37)2;1-7-38-31-25-23-26-16-12-14-18-28(26)34(31)37(5,6)33(38)21-11-9-10-20-32-36(3,4)30-24-22-27-17-13-15-19-29(27)35(30)39(32)8-2;1-7-38-30-24-22-26-16-12-14-18-28(26)34(30)36(3,4)32(38)20-10-9-11-21-33-37(5,6)35-29-19-15-13-17-27(29)23-25-31(35)39(33)8-2;1-30-26(32-24-18-16-20-10-6-8-12-22(20)28(24)30)14-4-3-5-15-27-31(2)29-23-13-9-7-11-21(23)17-19-25(29)33-27;2*2-1(3,4)5;;;/h5-31H,32-33H2,1-4H3;3,6-11,16-25H,4-5,12-15,26-29H2,1-2H3;2*9-25H,7-8H2,1-6H3;3-19H,1-2H3;2*(H,2,3,4,5);3*1H/q5*+1;;;;;/p-5.

What are the key properties of (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate?

(2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate has a molecular weight of 3083.51 g/mol, XLogP of 28.73, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-benzyl-2-[(2E,4E)-5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium;1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole;1-methyl-2-[5-(1-methylspiro[benzo[g]indole-3,1'-cyclohexane]-2-ylidene)penta-1,3-dienyl]spiro[benzo[g]indol-1-ium-3,1'-cyclohexane];dichloride;iodide;diperchlorate is sourced from PubChem (CID 157212349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).