C188H272Cl4N8O12 — CID 158972867
(2Z)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(2E,4E)-5-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;chloride;triperchlorate (PubChem CID 158972867) has the molecular formula C188H272Cl4N8O12 and a molecular weight of 2978.10 g/mol. Its IUPAC name is (2Z)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(2E,4E)-5-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;chloride;triperchlorate.
| Compound Name | (2Z)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(2E,4E)-5-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;chloride;triperchlorate |
|---|---|
| PubChem CID | 158972867 |
| Molecular Formula | C188H272Cl4N8O12 |
| Molecular Weight | 2978.10 g/mol |
| Exact Mass | 2973.97 |
| IUPAC Name | (2Z)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(2E,4E)-5-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;chloride;triperchlorate |
| SMILES | CCCCCCCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCCCCCCCCCN1/C(=C\C=C\C=C\C2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCCCCCCCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCN1/C(=C\C=C\C=C\C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Cl-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-] |
| InChI | InChI=1S/C51H77N2.C49H75N2.C47H73N2.C41H47N2.3ClHO4.ClH/c1-7-9-11-13-15-17-19-21-26-34-42-52-46-38-32-30-36-44(46)50(3,4)48(52)40-28-24-23-25-29-41-49-51(5,6)45-37-31-33-39-47(45)53(49)43-35-27-22-20-18-16-14-12-10-8-2;1-7-9-11-13-15-17-19-21-23-32-40-50-44-36-30-28-34-42(44)48(3,4)46(50)38-26-25-27-39-47-49(5,6)43-35-29-31-37-45(43)51(47)41-33-24-22-20-18-16-14-12-10-8-2;1-7-9-11-13-15-17-19-21-23-29-38-48-42-34-27-25-32-40(42)46(3,4)44(48)36-31-37-45-47(5,6)41-33-26-28-35-43(41)49(45)39-30-24-22-20-18-16-14-12-10-8-2;1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2;3*2-1(3,4)5;/h23-25,28-33,36-41H,7-22,26-27,34-35,42-43H2,1-6H3;25-31,34-39H,7-24,32-33,40-41H2,1-6H3;25-28,31-37H,7-24,29-30,38-39H2,1-6H3;11-27H,7-10,28-29H2,1-6H3;3*(H,2,3,4,5);1H/q4*+1;;;;/p-4 |
| InChIKey | HDDIODFGYAYIEY-UHFFFAOYSA-J |
| XLogP | 37.60 |
| TPSA | 301.72 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 84 |
| Heavy Atoms | 212 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2978.10 |
| LogP ≤ 5 | 37.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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