About CID 11058869
CID 11058869 (PubChem CID 11058869) has the molecular formula C16H13BF4MoO2-
and a molecular weight of 420.02 g/mol.
Molecular Properties
| Compound Name | CID 11058869 |
|---|
| PubChem CID | 11058869 |
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| Molecular Formula | C16H13BF4MoO2- |
|---|
| Molecular Weight | 420.02 g/mol |
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| Exact Mass | 422.00 |
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| IUPAC Name | — |
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| SMILES | C1=CCC=C1.F[B-](F)(F)F.[C-]#[O+].[C-]#[O+].[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Mo] |
|---|
| InChI | InChI=1S/C9H7.C5H6.2CO.BF4.Mo/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;2*1-2;2-1(3,4)5;/h1-7H;1-4H,5H2;;;;/q;;;;-1; |
|---|
| InChIKey | KTWCMTXNCVAGCL-UHFFFAOYSA-N |
|---|
| XLogP | 4.61 |
|---|
| TPSA | 39.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 420.02 |
| LogP ≤ 5 | 4.61 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of CID 11058869?
The IUPAC name of CID 11058869 (CID 11058869) is not available.
What is the SMILES notation for CID 11058869?
The canonical SMILES for CID 11058869 is C1=CCC=C1.F[B-](F)(F)F.[C-]#[O+].[C-]#[O+].[CH]1[CH][C]2C=CC=C[C]2[CH]1.[Mo].
What is the InChIKey of CID 11058869?
The InChIKey is KTWCMTXNCVAGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C5H6.2CO.BF4.Mo/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;2*1-2;2-1(3,4)5;/h1-7H;1-4H,5H2;;;;/q;;;;-1;.
What are the key properties of CID 11058869?
CID 11058869 has a molecular weight of 420.02 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11058869 is sourced from PubChem (CID 11058869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).