About CID 16687792
CID 16687792 (PubChem CID 16687792) has the molecular formula C27H24ClFe2O4P
and a molecular weight of 590.60 g/mol.
Molecular Properties
| Compound Name | CID 16687792 |
|---|
| PubChem CID | 16687792 |
|---|
| Molecular Formula | C27H24ClFe2O4P |
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| Molecular Weight | 590.60 g/mol |
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| Exact Mass | 589.98 |
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| IUPAC Name | — |
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| SMILES | [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Cl-].[Fe].[Fe].c1ccc(C[PH2+]c2ccccc2)cc1 |
|---|
| InChI | InChI=1S/C13H13P.2C5H5.4CO.ClH.2Fe/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;2*1-2-4-5-3-1;4*1-2;;;/h1-10,14H,11H2;2*1-5H;;;;;1H;; |
|---|
| InChIKey | MMPJLTKXYSJGLJ-UHFFFAOYSA-N |
|---|
| XLogP | 1.81 |
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| TPSA | 79.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 590.60 |
| LogP ≤ 5 | 1.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 16687792?
The IUPAC name of CID 16687792 (CID 16687792) is not available.
What is the SMILES notation for CID 16687792?
The canonical SMILES for CID 16687792 is [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Cl-].[Fe].[Fe].c1ccc(C[PH2+]c2ccccc2)cc1.
What is the InChIKey of CID 16687792?
The InChIKey is MMPJLTKXYSJGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13P.2C5H5.4CO.ClH.2Fe/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;2*1-2-4-5-3-1;4*1-2;;;/h1-10,14H,11H2;2*1-5H;;;;;1H;;.
What are the key properties of CID 16687792?
CID 16687792 has a molecular weight of 590.60 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16687792 is sourced from PubChem (CID 16687792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).