About dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride
dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride (PubChem CID 87829716) has the molecular formula C36H52Cl2P2Zr
and a molecular weight of 708.89 g/mol. Its IUPAC name is dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride.
Molecular Properties
| Compound Name | dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride |
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| PubChem CID | 87829716 |
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| Molecular Formula | C36H52Cl2P2Zr |
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| Molecular Weight | 708.89 g/mol |
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| Exact Mass | 706.20 |
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| IUPAC Name | dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride |
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| SMILES | CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.CCCP(CCC)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4] |
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| InChI | InChI=1S/C21H32P.C15H20P.2ClH.Zr/c1-3-5-7-11-15-22(16-12-8-6-4-2)21-17-19-13-9-10-14-20(19)18-21;1-3-9-16(10-4-2)15-11-13-7-5-6-8-14(13)12-15;;;/h9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3;5-8,11-12H,3-4,9-10H2,1-2H3;2*1H;/q2*-1;;;+4/p-2 |
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| InChIKey | XQHNXEHVKWBAFL-UHFFFAOYSA-L |
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| XLogP | 5.32 |
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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 | 16 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 708.89 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride?
The IUPAC name of dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride (CID 87829716) is dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride.
What is the SMILES notation for dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride?
The canonical SMILES for dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride is CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.CCCP(CCC)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride?
The InChIKey is XQHNXEHVKWBAFL-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H32P.C15H20P.2ClH.Zr/c1-3-5-7-11-15-22(16-12-8-6-4-2)21-17-19-13-9-10-14-20(19)18-21;1-3-9-16(10-4-2)15-11-13-7-5-6-8-14(13)12-15;;;/h9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3;5-8,11-12H,3-4,9-10H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride?
dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride has a molecular weight of 708.89 g/mol, XLogP of 5.32, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl(1H-inden-1-id-2-yl)phosphane;1H-inden-1-id-2-yl(dipropyl)phosphane;zirconium(4+);dichloride is sourced from PubChem (CID 87829716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).