About cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride
cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride (PubChem CID 87776177) has the molecular formula C41H32Cl2Zr-2
and a molecular weight of 686.84 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride.
Molecular Properties
| Compound Name | cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride |
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| PubChem CID | 87776177 |
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| Molecular Formula | C41H32Cl2Zr-2 |
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| Molecular Weight | 686.84 g/mol |
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| Exact Mass | 684.09 |
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| IUPAC Name | cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride |
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| SMILES | [C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.c1ccc2c(c1)[cH-]c1ccccc12 |
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| InChI | InChI=1S/C23H18.C13H9.C5H5.2ClH.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;;;/h1-6,8-13,16-17H,14-15H2;1-9H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2 |
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| InChIKey | LFFQMHXRBCEUBY-UHFFFAOYSA-L |
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| XLogP | 4.52 |
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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 | 4 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 686.84 |
| LogP ≤ 5 | 4.52 |
| 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 cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The IUPAC name of cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride (CID 87776177) is cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride is [C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The InChIKey is LFFQMHXRBCEUBY-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H18.C13H9.C5H5.2ClH.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;;;/h1-6,8-13,16-17H,14-15H2;1-9H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride has a molecular weight of 686.84 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87776177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).