About bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+)
bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+) (PubChem CID 22023530) has the molecular formula C36H32Zr
and a molecular weight of 555.88 g/mol. Its IUPAC name is bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+).
Molecular Properties
| Compound Name | bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+) |
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| PubChem CID | 22023530 |
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| Molecular Formula | C36H32Zr |
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| Molecular Weight | 555.88 g/mol |
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| Exact Mass | 554.16 |
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| IUPAC Name | bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+) |
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| SMILES | [C-]1=C(C(c2ccccc2)c2ccccc2)C=CC1.[C-]1=C(C(c2ccccc2)c2ccccc2)C=CC1.[H-].[H-].[Zr+4] |
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| InChI | InChI=1S/2C18H15.Zr.2H/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;;;/h2*1-7,9-13,18H,8H2;;;/q2*-1;+4;2*-1 |
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| InChIKey | WCDPMLNUNNEJKL-UHFFFAOYSA-N |
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| XLogP | 9.24 |
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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 | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 555.88 |
| LogP ≤ 5 | 9.24 |
| 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([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+)?
The IUPAC name of bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+) (CID 22023530) is bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+).
What is the SMILES notation for bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+)?
The canonical SMILES for bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+) is [C-]1=C(C(c2ccccc2)c2ccccc2)C=CC1.[C-]1=C(C(c2ccccc2)c2ccccc2)C=CC1.[H-].[H-].[Zr+4].
What is the InChIKey of bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+)?
The InChIKey is WCDPMLNUNNEJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15.Zr.2H/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;;;/h2*1-7,9-13,18H,8H2;;;/q2*-1;+4;2*-1.
What are the key properties of bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+)?
bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+) has a molecular weight of 555.88 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis([cyclopenta-1,4-dien-1-yl(phenyl)methyl]benzene);hydride;zirconium(4+) is sourced from PubChem (CID 22023530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).