About bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride
bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride (PubChem CID 22998737) has the molecular formula C44H58Cl2Zr2-2
and a molecular weight of 840.30 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride.
Molecular Properties
| Compound Name | bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride |
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| PubChem CID | 22998737 |
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| Molecular Formula | C44H58Cl2Zr2-2 |
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| Molecular Weight | 840.30 g/mol |
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| Exact Mass | 836.20 |
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| IUPAC Name | bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride |
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| SMILES | CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.C[CH-]C.C[CH-]C.Cc1c[cH-]c2ccccc12.Cc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+3].[Zr+3] |
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| InChI | InChI=1S/2C10H9.2C9H13.2C3H7.2ClH.2Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;2*1-9(2,3)8-6-4-5-7-8;2*1-3-2;;;;/h2*2-7H,1H3;2*6-7H,4H2,1-3H3;2*3H,1-2H3;2*1H;;/q6*-1;;;2*+3/p-2 |
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| InChIKey | BEWFNQKQFVOJDX-UHFFFAOYSA-L |
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| XLogP | 7.64 |
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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 | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 840.30 |
| LogP ≤ 5 | 7.64 |
| 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 bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride?
The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride (CID 22998737) is bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride.
What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride?
The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride is CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.C[CH-]C.C[CH-]C.Cc1c[cH-]c2ccccc12.Cc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+3].[Zr+3].
What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride?
The InChIKey is BEWFNQKQFVOJDX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H9.2C9H13.2C3H7.2ClH.2Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;2*1-9(2,3)8-6-4-5-7-8;2*1-3-2;;;;/h2*2-7H,1H3;2*6-7H,4H2,1-3H3;2*3H,1-2H3;2*1H;;/q6*-1;;;2*+3/p-2.
What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride?
bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride has a molecular weight of 840.30 g/mol, XLogP of 7.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride is sourced from PubChem (CID 22998737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).