C140H159F3N8O28 — CID 160624990
4,6-dimethylbenzene-1,3-diol;3,5-dimethylbenzoic acid;tris(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione);1-methyl-4-[2-[(4-methylphenyl)methoxy]ethoxymethyl]benzene;tris(2-methyl-1-[2-(2-methylpropoxy)ethoxy]propane);2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione (PubChem CID 160624990) has the molecular formula C140H159F3N8O28 and a molecular weight of 2458.83 g/mol. Its IUPAC name is 4,6-dimethylbenzene-1,3-diol;3,5-dimethylbenzoic acid;tris(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione);1-methyl-4-[2-[(4-methylphenyl)methoxy]ethoxymethyl]benzene;tris(2-methyl-1-[2-(2-methylpropoxy)ethoxy]propane);2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione.
| Compound Name | 4,6-dimethylbenzene-1,3-diol;3,5-dimethylbenzoic acid;tris(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione);1-methyl-4-[2-[(4-methylphenyl)methoxy]ethoxymethyl]benzene;tris(2-methyl-1-[2-(2-methylpropoxy)ethoxy]propane);2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione |
|---|---|
| PubChem CID | 160624990 |
| Molecular Formula | C140H159F3N8O28 |
| Molecular Weight | 2458.83 g/mol |
| Exact Mass | 2457.12 |
| IUPAC Name | 4,6-dimethylbenzene-1,3-diol;3,5-dimethylbenzoic acid;tris(2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione);1-methyl-4-[2-[(4-methylphenyl)methoxy]ethoxymethyl]benzene;tris(2-methyl-1-[2-(2-methylpropoxy)ethoxy]propane);2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione |
| SMILES | CC(C)COCCOCC(C)C.CC(C)COCCOCC(C)C.CC(C)COCCOCC(C)C.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1cc(C)c(O)cc1O.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(COCCOCc2ccc(C)cc2)cc1 |
| InChI | InChI=1S/C21H15F3N2O4.3C18H12N2O4.C18H22O2.3C10H22O2.C9H10O2.C8H10O2/c1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;3*1-19-15(21)11-5-3-9(7-13(11)17(19)23)10-4-6-12-14(8-10)18(24)20(2)16(12)22;1-15-3-7-17(8-4-15)13-19-11-12-20-14-18-9-5-16(2)6-10-18;3*1-9(2)7-11-5-6-12-8-10(3)4;1-6-3-7(2)5-8(4-6)9(10)11;1-5-3-6(2)8(10)4-7(5)9/h4-9H,1-3H3;3*3-8H,1-2H3;3-10H,11-14H2,1-2H3;3*9-10H,5-8H2,1-4H3;3-5H,1-2H3,(H,10,11);3-4,9-10H,1-2H3 |
| InChIKey | RHEJUXXNXKQMLW-UHFFFAOYSA-N |
| XLogP | 23.17 |
| TPSA | 450.64 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 179 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2458.83 |
| LogP ≤ 5 | 23.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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