About [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide
[4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide (PubChem CID 10121147) has the molecular formula C24H24B2Br2N2O4
and a molecular weight of 585.90 g/mol. Its IUPAC name is [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide.
Molecular Properties
| Compound Name | [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide |
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| PubChem CID | 10121147 |
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| Molecular Formula | C24H24B2Br2N2O4 |
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| Molecular Weight | 585.90 g/mol |
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| Exact Mass | 584.03 |
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| IUPAC Name | [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide |
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| SMILES | OB(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(B(O)O)cc4)cc3)cc2)cc1.[Br-].[Br-] |
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| InChI | InChI=1S/C24H24B2N2O4.2BrH/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32;;/h1-16,29-32H,17-18H2;2*1H/q+2;;/p-2 |
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| InChIKey | DTORDTSFDZJPJM-UHFFFAOYSA-L |
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| XLogP | -6.61 |
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| TPSA | 88.68 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 585.90 |
| LogP ≤ 5 | -6.61 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide?
The IUPAC name of [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide (CID 10121147) is [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide.
What is the SMILES notation for [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide?
The canonical SMILES for [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide is OB(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(B(O)O)cc4)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide?
The InChIKey is DTORDTSFDZJPJM-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H24B2N2O4.2BrH/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32;;/h1-16,29-32H,17-18H2;2*1H/q+2;;/p-2.
What are the key properties of [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide?
[4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide has a molecular weight of 585.90 g/mol, XLogP of -6.61, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid dibromide is sourced from PubChem (CID 10121147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).