About 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride
2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride (PubChem CID 87828168) has the molecular formula C27H39Cl2HfP
and a molecular weight of 643.98 g/mol. Its IUPAC name is 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride.
Molecular Properties
| Compound Name | 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride |
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| PubChem CID | 87828168 |
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| Molecular Formula | C27H39Cl2HfP |
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| Molecular Weight | 643.98 g/mol |
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| Exact Mass | 644.16 |
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| IUPAC Name | 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride |
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| SMILES | CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CCCCC1=[C-]CC=C1C.[Cl-].[Cl-].[Hf+4] |
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| InChI | InChI=1S/C17H24P.C10H15.2ClH.Hf/c1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;1-3-4-7-10-8-5-6-9(10)2;;;/h5-10,13-14H,11-12H2,1-4H3;6H,3-5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2 |
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| InChIKey | XMZDMWRXQXTSNH-UHFFFAOYSA-L |
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| XLogP | 2.24 |
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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 | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 643.98 |
| LogP ≤ 5 | 2.24 |
| 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 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride?
The IUPAC name of 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride (CID 87828168) is 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride.
What is the SMILES notation for 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride?
The canonical SMILES for 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride is CC(C)CP(CC(C)C)c1cc2ccccc2[cH-]1.CCCCC1=[C-]CC=C1C.[Cl-].[Cl-].[Hf+4].
What is the InChIKey of 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride?
The InChIKey is XMZDMWRXQXTSNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H24P.C10H15.2ClH.Hf/c1-13(2)11-18(12-14(3)4)17-9-15-7-5-6-8-16(15)10-17;1-3-4-7-10-8-5-6-9(10)2;;;/h5-10,13-14H,11-12H2,1-4H3;6H,3-5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride?
2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride has a molecular weight of 643.98 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride is sourced from PubChem (CID 87828168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).