About Ferrocenylethyne
Ferrocenylethyne (PubChem CID 10965752) has the molecular formula C12H10Fe
and a molecular weight of 210.06 g/mol.
Molecular Properties
| Compound Name | Ferrocenylethyne |
|---|
| PubChem CID | 10965752 |
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| Molecular Formula | C12H10Fe |
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| Molecular Weight | 210.06 g/mol |
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| Exact Mass | 210.01 |
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| IUPAC Name | — |
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| SMILES | C#CC1=CC=C[CH]1.[CH]1C=CC=C1.[Fe] |
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| InChI | InChI=1S/C7H5.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h1,3-6H;1-5H; |
|---|
| InChIKey | HFWSJSDVVFIFRS-UHFFFAOYSA-N |
|---|
| XLogP | 2.63 |
|---|
| 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 | 13 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 210.06 |
| LogP ≤ 5 | 2.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of Ferrocenylethyne?
The IUPAC name of Ferrocenylethyne (CID 10965752) is not available.
What is the SMILES notation for Ferrocenylethyne?
The canonical SMILES for Ferrocenylethyne is C#CC1=CC=C[CH]1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of Ferrocenylethyne?
The InChIKey is HFWSJSDVVFIFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h1,3-6H;1-5H;.
What are the key properties of Ferrocenylethyne?
Ferrocenylethyne has a molecular weight of 210.06 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Ferrocenylethyne is sourced from PubChem (CID 10965752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).