About CID 101340631
CID 101340631 (PubChem CID 101340631) has the molecular formula C36H30F3O4Sb-2
and a molecular weight of 705.39 g/mol.
Molecular Properties
| Compound Name | CID 101340631 |
|---|
| PubChem CID | 101340631 |
|---|
| Molecular Formula | C36H30F3O4Sb-2 |
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| Molecular Weight | 705.39 g/mol |
|---|
| Exact Mass | 704.11 |
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| IUPAC Name | — |
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| SMILES | C/C(=C/C(=O)[O-])C1=CC=CC1.C/C(=C/C(=O)[O-])C1=CC=CC1.FC1=CC=C=C[CH]1.FC1=CC=C=C[CH]1.FC1=CC=C=C[CH]1.[Sb] |
|---|
| InChI | InChI=1S/2C9H10O2.3C6H4F.Sb/c2*1-7(6-9(10)11)8-4-2-3-5-8;3*7-6-4-2-1-3-5-6;/h2*2-4,6H,5H2,1H3,(H,10,11);3*2-5H;/p-2/b2*7-6-;;;; |
|---|
| InChIKey | RXQHZKXILXNOSP-QHPYQLGLSA-L |
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| XLogP | 6.06 |
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| TPSA | 80.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 705.39 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 101340631?
The IUPAC name of CID 101340631 (CID 101340631) is not available.
What is the SMILES notation for CID 101340631?
The canonical SMILES for CID 101340631 is C/C(=C/C(=O)[O-])C1=CC=CC1.C/C(=C/C(=O)[O-])C1=CC=CC1.FC1=CC=C=C[CH]1.FC1=CC=C=C[CH]1.FC1=CC=C=C[CH]1.[Sb].
What is the InChIKey of CID 101340631?
The InChIKey is RXQHZKXILXNOSP-QHPYQLGLSA-L. The full InChI is InChI=1S/2C9H10O2.3C6H4F.Sb/c2*1-7(6-9(10)11)8-4-2-3-5-8;3*7-6-4-2-1-3-5-6;/h2*2-4,6H,5H2,1H3,(H,10,11);3*2-5H;/p-2/b2*7-6-;;;;.
What are the key properties of CID 101340631?
CID 101340631 has a molecular weight of 705.39 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101340631 is sourced from PubChem (CID 101340631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).