About CID 87107342
CID 87107342 (PubChem CID 87107342) has the molecular formula C31H28Cl2SiZr-4
and a molecular weight of 590.78 g/mol.
Molecular Properties
| Compound Name | CID 87107342 |
|---|
| PubChem CID | 87107342 |
|---|
| Molecular Formula | C31H28Cl2SiZr-4 |
|---|
| Molecular Weight | 590.78 g/mol |
|---|
| Exact Mass | 588.04 |
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| IUPAC Name | — |
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| SMILES | Cc1cc2ccccc2[cH-]1.Cl.Cl.[Si]=[Zr].[c-]1ccccc1.[c-]1ccccc1.c1ccc2[cH-]ccc2c1 |
|---|
| InChI | InChI=1S/C10H9.C9H7.2C6H5.2ClH.Si.Zr/c1-8-6-9-4-2-3-5-10(9)7-8;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-6-5-3-1;;;;/h2-7H,1H3;1-7H;2*1-5H;2*1H;;/q4*-1;;;; |
|---|
| InChIKey | IOMJYIJJXPLERH-UHFFFAOYSA-N |
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| XLogP | 8.86 |
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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 | |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 590.78 |
| LogP ≤ 5 | 8.86 |
| 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'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 87107342?
The IUPAC name of CID 87107342 (CID 87107342) is not available.
What is the SMILES notation for CID 87107342?
The canonical SMILES for CID 87107342 is Cc1cc2ccccc2[cH-]1.Cl.Cl.[Si]=[Zr].[c-]1ccccc1.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87107342?
The InChIKey is IOMJYIJJXPLERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9.C9H7.2C6H5.2ClH.Si.Zr/c1-8-6-9-4-2-3-5-10(9)7-8;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-6-5-3-1;;;;/h2-7H,1H3;1-7H;2*1-5H;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87107342?
CID 87107342 has a molecular weight of 590.78 g/mol, XLogP of 8.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87107342 is sourced from PubChem (CID 87107342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).