About [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride
[1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride (PubChem CID 10768317) has the molecular formula C26H24B2Cl2N2O4
and a molecular weight of 521.02 g/mol. Its IUPAC name is [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride.
Molecular Properties
| Compound Name | [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride |
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| PubChem CID | 10768317 |
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| Molecular Formula | C26H24B2Cl2N2O4 |
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| Molecular Weight | 521.02 g/mol |
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| Exact Mass | 520.13 |
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| IUPAC Name | [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride |
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| SMILES | OB(O)c1ccc[n+](Cc2c3ccccc3c(C[n+]3cccc(B(O)O)c3)c3ccccc23)c1.[Cl-].[Cl-] |
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| InChI | InChI=1S/C26H24B2N2O4.2ClH/c31-27(32)19-7-5-13-29(15-19)17-25-21-9-1-2-10-22(21)26(24-12-4-3-11-23(24)25)18-30-14-6-8-20(16-30)28(33)34;;/h1-16,31-34H,17-18H2;2*1H/q+2;;/p-2 |
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| InChIKey | OWQRLXZVCHHKOP-UHFFFAOYSA-L |
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| XLogP | -5.97 |
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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 | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.02 |
| LogP ≤ 5 | -5.97 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride?
The IUPAC name of [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride (CID 10768317) is [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride.
What is the SMILES notation for [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride?
The canonical SMILES for [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride is OB(O)c1ccc[n+](Cc2c3ccccc3c(C[n+]3cccc(B(O)O)c3)c3ccccc23)c1.[Cl-].[Cl-].
What is the InChIKey of [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride?
The InChIKey is OWQRLXZVCHHKOP-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H24B2N2O4.2ClH/c31-27(32)19-7-5-13-29(15-19)17-25-21-9-1-2-10-22(21)26(24-12-4-3-11-23(24)25)18-30-14-6-8-20(16-30)28(33)34;;/h1-16,31-34H,17-18H2;2*1H/q+2;;/p-2.
What are the key properties of [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride?
[1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride has a molecular weight of 521.02 g/mol, XLogP of -5.97, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[10-[(3-boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride is sourced from PubChem (CID 10768317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).