About [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)
[9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) (PubChem CID 158431816) has the molecular formula C36H35B3N2O4S2
and a molecular weight of 660.27 g/mol. Its IUPAC name is [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid).
Molecular Properties
| Compound Name | [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) |
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| PubChem CID | 158431816 |
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| Molecular Formula | C36H35B3N2O4S2 |
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| Molecular Weight | 660.27 g/mol |
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| Exact Mass | 660.25 |
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| IUPAC Name | [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) |
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| SMILES | CB(C)S.CB(C)S.[3H]Oc1ccc(-c2c3ccccc3c(-c3ccc(O[3H])c4ncccc34)c3cc(B(O)O)ccc23)c2cccnc12 |
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| InChI | InChI=1S/C32H21BN2O4.2C2H7BS/c36-27-13-11-21(24-7-3-15-34-31(24)27)29-19-5-1-2-6-20(19)30(26-17-18(33(38)39)9-10-23(26)29)22-12-14-28(37)32-25(22)8-4-16-35-32;2*1-3(2)4/h1-17,36-39H;2*4H,1-2H3/i/hT2 |
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| InChIKey | HBTDLGRRFGMNQL-PWCQTSIFSA-N |
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| XLogP | 7.85 |
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| TPSA | 106.70 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 660.27 |
| LogP ≤ 5 | 7.85 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)?
The IUPAC name of [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) (CID 158431816) is [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid).
What is the SMILES notation for [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)?
The canonical SMILES for [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) is CB(C)S.CB(C)S.[3H]Oc1ccc(-c2c3ccccc3c(-c3ccc(O[3H])c4ncccc34)c3cc(B(O)O)ccc23)c2cccnc12.
What is the InChIKey of [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)?
The InChIKey is HBTDLGRRFGMNQL-PWCQTSIFSA-N. The full InChI is InChI=1S/C32H21BN2O4.2C2H7BS/c36-27-13-11-21(24-7-3-15-34-31(24)27)29-19-5-1-2-6-20(19)30(26-17-18(33(38)39)9-10-23(26)29)22-12-14-28(37)32-25(22)8-4-16-35-32;2*1-3(2)4/h1-17,36-39H;2*4H,1-2H3/i/hT2.
What are the key properties of [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid)?
[9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) has a molecular weight of 660.27 g/mol, XLogP of 7.85, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-bis(8-tritiooxyquinolin-5-yl)anthracen-2-yl]boronic acid;bis(dimethylborinothioic acid) is sourced from PubChem (CID 158431816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).