About [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid
[4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid (PubChem CID 87079038) has the molecular formula C56H48B4O12Si
and a molecular weight of 984.32 g/mol. Its IUPAC name is [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid.
Molecular Properties
| Compound Name | [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid |
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| PubChem CID | 87079038 |
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| Molecular Formula | C56H48B4O12Si |
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| Molecular Weight | 984.32 g/mol |
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| Exact Mass | 984.33 |
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| IUPAC Name | [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid |
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| SMILES | O=C(Cc1ccc(B(O)O)cc1)c1ccccc1[Si](c1ccccc1C(=O)Cc1ccc(B(O)O)cc1)(c1ccccc1C(=O)Cc1ccc(B(O)O)cc1)c1ccccc1C(=O)Cc1ccc(B(O)O)cc1 |
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| InChI | InChI=1S/C56H48B4O12Si/c61-49(33-37-17-25-41(26-18-37)57(65)66)45-9-1-5-13-53(45)73(54-14-6-2-10-46(54)50(62)34-38-19-27-42(28-20-38)58(67)68,55-15-7-3-11-47(55)51(63)35-39-21-29-43(30-22-39)59(69)70)56-16-8-4-12-48(56)52(64)36-40-23-31-44(32-24-40)60(71)72/h1-32,65-72H,33-36H2 |
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| InChIKey | UVSNOWUHXULPII-UHFFFAOYSA-N |
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| XLogP | -0.52 |
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| TPSA | 230.12 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 73 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 984.32 |
| LogP ≤ 5 | -0.52 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid?
The IUPAC name of [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid (CID 87079038) is [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid?
The canonical SMILES for [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid is O=C(Cc1ccc(B(O)O)cc1)c1ccccc1[Si](c1ccccc1C(=O)Cc1ccc(B(O)O)cc1)(c1ccccc1C(=O)Cc1ccc(B(O)O)cc1)c1ccccc1C(=O)Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid?
The InChIKey is UVSNOWUHXULPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48B4O12Si/c61-49(33-37-17-25-41(26-18-37)57(65)66)45-9-1-5-13-53(45)73(54-14-6-2-10-46(54)50(62)34-38-19-27-42(28-20-38)58(67)68,55-15-7-3-11-47(55)51(63)35-39-21-29-43(30-22-39)59(69)70)56-16-8-4-12-48(56)52(64)36-40-23-31-44(32-24-40)60(71)72/h1-32,65-72H,33-36H2.
What are the key properties of [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid?
[4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid has a molecular weight of 984.32 g/mol, XLogP of -0.52, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-[2-tris[2-[2-(4-boronophenyl)acetyl]phenyl]silylphenyl]ethyl]phenyl]boronic acid is sourced from PubChem (CID 87079038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).