About 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride
2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 87161999) has the molecular formula C27H31Cl2Zr
and a molecular weight of 517.68 g/mol. Its IUPAC name is 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride |
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| PubChem CID | 87161999 |
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| Molecular Formula | C27H31Cl2Zr |
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| Molecular Weight | 517.68 g/mol |
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| Exact Mass | 515.08 |
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| IUPAC Name | 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride |
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| SMILES | [C-]1=C(C2=CC=CC2)C(=C(C2CCCCC2)C2CCCCC2)c2ccccc21.[Cl-].[Cl-].[Zr+3] |
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| InChI | InChI=1S/C27H31.2ClH.Zr/c1-3-13-21(14-4-1)26(22-15-5-2-6-16-22)27-24-18-10-9-17-23(24)19-25(27)20-11-7-8-12-20;;;/h7-11,17-18,21-22H,1-6,12-16H2;2*1H;/q-1;;;+3/p-2 |
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| InChIKey | XELOWCOVYQCRDI-UHFFFAOYSA-L |
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| XLogP | 1.58 |
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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 | 3 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.68 |
| LogP ≤ 5 | 1.58 |
| 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 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride (CID 87161999) is 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride is [C-]1=C(C2=CC=CC2)C(=C(C2CCCCC2)C2CCCCC2)c2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is XELOWCOVYQCRDI-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H31.2ClH.Zr/c1-3-13-21(14-4-1)26(22-15-5-2-6-16-22)27-24-18-10-9-17-23(24)19-25(27)20-11-7-8-12-20;;;/h7-11,17-18,21-22H,1-6,12-16H2;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride?
2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 517.68 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-1,3-dien-1-yl-3-(dicyclohexylmethylidene)-1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87161999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).