About CID 11732643
CID 11732643 (PubChem CID 11732643) has the molecular formula C22H25BPZr+2
and a molecular weight of 422.45 g/mol.
Molecular Properties
| Compound Name | CID 11732643 |
|---|
| PubChem CID | 11732643 |
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| Molecular Formula | C22H25BPZr+2 |
|---|
| Molecular Weight | 422.45 g/mol |
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| Exact Mass | 421.08 |
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| IUPAC Name | — |
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| SMILES | [B].[CH2-]C1CP(c2ccccc2)CC1[CH2-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4] |
|---|
| InChI | InChI=1S/C12H15P.2C5H5.B.Zr/c1-10-8-13(9-11(10)2)12-6-4-3-5-7-12;2*1-2-4-5-3-1;;/h3-7,10-11H,1-2,8-9H2;2*1-5H;;/q-2;;;;+4 |
|---|
| InChIKey | AUQABMPYLFSTBS-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 422.45 |
| LogP ≤ 5 | 4.37 |
| 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': '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 11732643?
The IUPAC name of CID 11732643 (CID 11732643) is not available.
What is the SMILES notation for CID 11732643?
The canonical SMILES for CID 11732643 is [B].[CH2-]C1CP(c2ccccc2)CC1[CH2-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4].
What is the InChIKey of CID 11732643?
The InChIKey is AUQABMPYLFSTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15P.2C5H5.B.Zr/c1-10-8-13(9-11(10)2)12-6-4-3-5-7-12;2*1-2-4-5-3-1;;/h3-7,10-11H,1-2,8-9H2;2*1-5H;;/q-2;;;;+4.
What are the key properties of CID 11732643?
CID 11732643 has a molecular weight of 422.45 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11732643 is sourced from PubChem (CID 11732643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).