About 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride
1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride (PubChem CID 87829441) has the molecular formula C31H31F2PZr
and a molecular weight of 563.78 g/mol. Its IUPAC name is 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride.
Molecular Properties
| Compound Name | 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride |
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| PubChem CID | 87829441 |
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| Molecular Formula | C31H31F2PZr |
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| Molecular Weight | 563.78 g/mol |
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| Exact Mass | 562.12 |
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| IUPAC Name | 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride |
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| SMILES | CCCC(C)C1=[C-]CC=C1.[F-].[F-].[Zr+4].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1 |
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| InChI | InChI=1S/C21H16P.C10H15.2FH.Zr/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-3-6-9(2)10-7-4-5-8-10;;;/h1-16H;4,7,9H,3,5-6H2,1-2H3;2*1H;/q2*-1;;;+4/p-2 |
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| InChIKey | BOBSCAFYNZAHQC-UHFFFAOYSA-L |
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| XLogP | 1.43 |
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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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.78 |
| LogP ≤ 5 | 1.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride?
The IUPAC name of 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride (CID 87829441) is 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride.
What is the SMILES notation for 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride?
The canonical SMILES for 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride is CCCC(C)C1=[C-]CC=C1.[F-].[F-].[Zr+4].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.
What is the InChIKey of 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride?
The InChIKey is BOBSCAFYNZAHQC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H16P.C10H15.2FH.Zr/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-3-6-9(2)10-7-4-5-8-10;;;/h1-16H;4,7,9H,3,5-6H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride?
1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride has a molecular weight of 563.78 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride is sourced from PubChem (CID 87829441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).