C110H81Be2N25O8Zn6+8 — CID 158868694
diberyllium;hexazinc;3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-olate;5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazin-6-olate;1,3-diphenyl-5-pyridin-2-ylpyrazol-4-olate;3,5-dipyridin-2-yl-1,2,4-triazin-6-olate;2-(1-methylpyrrol-2-yl)phenolate;6-phenyl-4-pyridin-2-ylpyridazin-3-olate;6-phenyl-5-pyridin-2-ylpyrimidin-4-olate;2-pyridin-2-ylnaphthalen-1-olate (PubChem CID 158868694) has the molecular formula C110H81Be2N25O8Zn6+8 and a molecular weight of 2291.39 g/mol. Its IUPAC name is diberyllium;hexazinc;3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-olate;5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazin-6-olate;1,3-diphenyl-5-pyridin-2-ylpyrazol-4-olate;3,5-dipyridin-2-yl-1,2,4-triazin-6-olate;2-(1-methylpyrrol-2-yl)phenolate;6-phenyl-4-pyridin-2-ylpyridazin-3-olate;6-phenyl-5-pyridin-2-ylpyrimidin-4-olate;2-pyridin-2-ylnaphthalen-1-olate.
| Compound Name | diberyllium;hexazinc;3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-olate;5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazin-6-olate;1,3-diphenyl-5-pyridin-2-ylpyrazol-4-olate;3,5-dipyridin-2-yl-1,2,4-triazin-6-olate;2-(1-methylpyrrol-2-yl)phenolate;6-phenyl-4-pyridin-2-ylpyridazin-3-olate;6-phenyl-5-pyridin-2-ylpyrimidin-4-olate;2-pyridin-2-ylnaphthalen-1-olate |
|---|---|
| PubChem CID | 158868694 |
| Molecular Formula | C110H81Be2N25O8Zn6+8 |
| Molecular Weight | 2291.39 g/mol |
| Exact Mass | 2281.26 |
| IUPAC Name | diberyllium;hexazinc;3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-olate;5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazin-6-olate;1,3-diphenyl-5-pyridin-2-ylpyrazol-4-olate;3,5-dipyridin-2-yl-1,2,4-triazin-6-olate;2-(1-methylpyrrol-2-yl)phenolate;6-phenyl-4-pyridin-2-ylpyridazin-3-olate;6-phenyl-5-pyridin-2-ylpyrimidin-4-olate;2-pyridin-2-ylnaphthalen-1-olate |
| SMILES | Cc1cc(C)n(-c2nc3ccccc3nc2[O-])n1.Cc1cc(C)n(-c2ncnnc2[O-])n1.Cn1cccc1-c1ccccc1[O-].[Be+2].[Be+2].[O-]c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccn1.[O-]c1c(-c2ccccn2)ccc2ccccc12.[O-]c1ncnc(-c2ccccc2)c1-c1ccccn1.[O-]c1nnc(-c2ccccc2)cc1-c1ccccn1.[O-]c1nnc(-c2ccccn2)nc1-c1ccccn1.[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2] |
| InChI | InChI=1S/C20H15N3O.2C15H11N3O.C15H11NO.C13H9N5O.C13H12N4O.C11H11NO.C8H9N5O.2Be.6Zn/c24-20-18(15-9-3-1-4-10-15)22-23(16-11-5-2-6-12-16)19(20)17-13-7-8-14-21-17;19-15-12(13-8-4-5-9-16-13)10-14(17-18-15)11-6-2-1-3-7-11;19-15-13(12-8-4-5-9-16-12)14(17-10-18-15)11-6-2-1-3-7-11;17-15-12-6-2-1-5-11(12)8-9-13(15)14-7-3-4-10-16-14;19-13-11(9-5-1-3-7-14-9)16-12(17-18-13)10-6-2-4-8-15-10;1-8-7-9(2)17(16-8)12-13(18)15-11-6-4-3-5-10(11)14-12;1-12-8-4-6-10(12)9-5-2-3-7-11(9)13;1-5-3-6(2)13(12-5)7-8(14)11-10-4-9-7;;;;;;;;/h1-14,24H;1-10H,(H,18,19);1-10H,(H,17,18,19);1-10,17H;1-8H,(H,18,19);3-7H,1-2H3,(H,15,18);2-8,13H,1H3;3-4H,1-2H3,(H,11,14);;;;;;;;/q;;;;;;;;8*+2/p-8 |
| InChIKey | JBOKZFPPGABVHQ-UHFFFAOYSA-F |
| XLogP | 14.52 |
| TPSA | 474.89 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 151 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2291.39 |
| LogP ≤ 5 | 14.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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