About CID 134981723
CID 134981723 (PubChem CID 134981723) has the molecular formula C17H18Zr
and a molecular weight of 313.56 g/mol.
Molecular Properties
| Compound Name | CID 134981723 |
|---|
| PubChem CID | 134981723 |
|---|
| Molecular Formula | C17H18Zr |
|---|
| Molecular Weight | 313.56 g/mol |
|---|
| Exact Mass | 312.05 |
|---|
| IUPAC Name | — |
|---|
| SMILES | [CH3-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].[c-]1ccccc1 |
|---|
| InChI | InChI=1S/C6H5.2C5H5.CH3.Zr/c1-2-4-6-5-3-1;2*1-2-4-5-3-1;;/h1-5H;2*1-5H;1H3;/q-1;;;-1;+2 |
|---|
| InChIKey | GHIHWMUVGQAQAU-UHFFFAOYSA-N |
|---|
| XLogP | 3.98 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 18 |
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| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 313.56 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 134981723?
The IUPAC name of CID 134981723 (CID 134981723) is not available.
What is the SMILES notation for CID 134981723?
The canonical SMILES for CID 134981723 is [CH3-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].[c-]1ccccc1.
What is the InChIKey of CID 134981723?
The InChIKey is GHIHWMUVGQAQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5.2C5H5.CH3.Zr/c1-2-4-6-5-3-1;2*1-2-4-5-3-1;;/h1-5H;2*1-5H;1H3;/q-1;;;-1;+2.
What are the key properties of CID 134981723?
CID 134981723 has a molecular weight of 313.56 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134981723 is sourced from PubChem (CID 134981723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).