About 1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride
1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride (PubChem CID 87829362) has the molecular formula C26H29F2PTi
and a molecular weight of 458.36 g/mol. Its IUPAC name is 1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride.
Molecular Properties
| Compound Name | 1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride |
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| PubChem CID | 87829362 |
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| Molecular Formula | C26H29F2PTi |
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| Molecular Weight | 458.36 g/mol |
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| Exact Mass | 458.15 |
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| IUPAC Name | 1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride |
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| SMILES | CCCC(C)C1=[C-]CC=C1.Cc1ccccc1Pc1cc2ccccc2[cH-]1.[F-].[F-].[Ti+4] |
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| InChI | InChI=1S/C16H14P.C10H15.2FH.Ti/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-3-6-9(2)10-7-4-5-8-10;;;/h2-11,17H,1H3;4,7,9H,3,5-6H2,1-2H3;2*1H;/q2*-1;;;+4/p-2 |
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| InChIKey | UHTIEBUTTUXKFB-UHFFFAOYSA-L |
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| XLogP | 0.61 |
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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 | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 458.36 |
| LogP ≤ 5 | 0.61 |
| 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-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride?
The IUPAC name of 1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride (CID 87829362) is 1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride.
What is the SMILES notation for 1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride?
The canonical SMILES for 1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride is CCCC(C)C1=[C-]CC=C1.Cc1ccccc1Pc1cc2ccccc2[cH-]1.[F-].[F-].[Ti+4].
What is the InChIKey of 1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride?
The InChIKey is UHTIEBUTTUXKFB-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14P.C10H15.2FH.Ti/c1-12-6-2-5-9-16(12)17-15-10-13-7-3-4-8-14(13)11-15;1-3-6-9(2)10-7-4-5-8-10;;;/h2-11,17H,1H3;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-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride?
1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride has a molecular weight of 458.36 g/mol, XLogP of 0.61, 5 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-(2-methylphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);difluoride is sourced from PubChem (CID 87829362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).