About carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride
carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride (PubChem CID 87936160) has the molecular formula C20H33Cl2O2SiZr-3
and a molecular weight of 495.70 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride.
Molecular Properties
| Compound Name | carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride |
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| PubChem CID | 87936160 |
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| Molecular Formula | C20H33Cl2O2SiZr-3 |
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| Molecular Weight | 495.70 g/mol |
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| Exact Mass | 493.07 |
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| IUPAC Name | carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride |
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| SMILES | C=[Zr].CO.C[Si](C)(C)O.Cl.Cl.[C-]1=CC=CC1.[CH3-].c1ccc2[cH-]ccc2c1 |
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| InChI | InChI=1S/C9H7.C5H5.C3H10OSi.CH4O.CH3.CH2.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;1-5(2,3)4;1-2;;;;;/h1-7H;1-3H,4H2;4H,1-3H3;2H,1H3;1H3;1H2;2*1H;/q2*-1;;;-1;;;; |
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| InChIKey | YWQCXBZNNZATFK-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.70 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
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 carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride?
The IUPAC name of carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride (CID 87936160) is carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride.
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride is C=[Zr].CO.C[Si](C)(C)O.Cl.Cl.[C-]1=CC=CC1.[CH3-].c1ccc2[cH-]ccc2c1.
What is the InChIKey of carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride?
The InChIKey is YWQCXBZNNZATFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C5H5.C3H10OSi.CH4O.CH3.CH2.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;1-5(2,3)4;1-2;;;;;/h1-7H;1-3H,4H2;4H,1-3H3;2H,1H3;1H3;1H2;2*1H;/q2*-1;;;-1;;;;.
What are the key properties of carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride?
carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride has a molecular weight of 495.70 g/mol, XLogP of 5.55, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87936160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).