About dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate
dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate (PubChem CID 158409475) has the molecular formula C40H44Br3FK2N6O6
and a molecular weight of 1041.73 g/mol. Its IUPAC name is dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate.
Molecular Properties
| Compound Name | dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate |
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| PubChem CID | 158409475 |
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| Molecular Formula | C40H44Br3FK2N6O6 |
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| Molecular Weight | 1041.73 g/mol |
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| Exact Mass | 1038.01 |
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| IUPAC Name | dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate |
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| SMILES | BrBr.CC(=O)c1ccc(-n2cnc(C)c2)c(C)c1.CC(=O)c1ccc(F)c(C)c1.Cc1cn(-c2ccc(C(=O)CBr)cc2C)cn1.Cc1cnc[nH]1.O=CO[O-].[H-].[K+].[K+] |
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| InChI | InChI=1S/C13H13BrN2O.C13H14N2O.C9H9FO.C4H6N2.CH2O3.Br2.2K.H/c1-9-5-11(13(17)6-14)3-4-12(9)16-7-10(2)15-8-16;1-9-6-12(11(3)16)4-5-13(9)15-7-10(2)14-8-15;1-6-5-8(7(2)11)3-4-9(6)10;1-4-2-5-3-6-4;2-1-4-3;1-2;;;/h3-5,7-8H,6H2,1-2H3;4-8H,1-3H3;3-5H,1-2H3;2-3H,1H3,(H,5,6);1,3H;;;;/q;;;;;;2*+1;-1/p-1 |
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| InChIKey | BBVBONNSEWKTSS-UHFFFAOYSA-M |
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| XLogP | 3.06 |
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| TPSA | 164.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1041.73 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate?
The IUPAC name of dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate (CID 158409475) is dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate.
What is the SMILES notation for dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate?
The canonical SMILES for dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate is BrBr.CC(=O)c1ccc(-n2cnc(C)c2)c(C)c1.CC(=O)c1ccc(F)c(C)c1.Cc1cn(-c2ccc(C(=O)CBr)cc2C)cn1.Cc1cnc[nH]1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate?
The InChIKey is BBVBONNSEWKTSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13BrN2O.C13H14N2O.C9H9FO.C4H6N2.CH2O3.Br2.2K.H/c1-9-5-11(13(17)6-14)3-4-12(9)16-7-10(2)15-8-16;1-9-6-12(11(3)16)4-5-13(9)15-7-10(2)14-8-15;1-6-5-8(7(2)11)3-4-9(6)10;1-4-2-5-3-6-4;2-1-4-3;1-2;;;/h3-5,7-8H,6H2,1-2H3;4-8H,1-3H3;3-5H,1-2H3;2-3H,1H3,(H,5,6);1,3H;;;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate?
dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate has a molecular weight of 1041.73 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-bromo-1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(4-fluoro-3-methylphenyl)ethanone;hydride;5-methyl-1H-imidazole;1-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethanone;molecular bromine;oxido formate is sourced from PubChem (CID 158409475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).