About 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+)
2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+) (PubChem CID 87829923) has the molecular formula C21H27PTi
and a molecular weight of 358.29 g/mol. Its IUPAC name is 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+).
Molecular Properties
| Compound Name | 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+) |
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| PubChem CID | 87829923 |
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| Molecular Formula | C21H27PTi |
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| Molecular Weight | 358.29 g/mol |
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| Exact Mass | 358.13 |
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| IUPAC Name | 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+) |
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| SMILES | CCCCC1=[C-]CC=C1C.CP(C)c1cc2ccccc2[cH-]1.[Ti+2] |
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| InChI | InChI=1S/C11H12P.C10H15.Ti/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-3-4-7-10-8-5-6-9(10)2;/h3-8H,1-2H3;6H,3-5,7H2,1-2H3;/q2*-1;+2 |
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| InChIKey | VTUOUBCMNSJIAZ-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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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 | 23 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 358.29 |
| LogP ≤ 5 | 6.18 |
| 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;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+)?
The IUPAC name of 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+) (CID 87829923) is 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+).
What is the SMILES notation for 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+)?
The canonical SMILES for 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+) is CCCCC1=[C-]CC=C1C.CP(C)c1cc2ccccc2[cH-]1.[Ti+2].
What is the InChIKey of 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+)?
The InChIKey is VTUOUBCMNSJIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12P.C10H15.Ti/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-3-4-7-10-8-5-6-9(10)2;/h3-8H,1-2H3;6H,3-5,7H2,1-2H3;/q2*-1;+2.
What are the key properties of 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+)?
2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+) has a molecular weight of 358.29 g/mol, XLogP of 6.18, 4 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;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+) is sourced from PubChem (CID 87829923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).