About (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride
(5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride (PubChem CID 173384528) has the molecular formula C26H33Cl3SiTi
and a molecular weight of 527.86 g/mol. Its IUPAC name is (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride.
Molecular Properties
| Compound Name | (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride |
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| PubChem CID | 173384528 |
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| Molecular Formula | C26H33Cl3SiTi |
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| Molecular Weight | 527.86 g/mol |
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| Exact Mass | 526.09 |
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| IUPAC Name | (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride |
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| SMILES | Cc1cc(C)cc([Si](C)(C2=CC[C-]=C2C(C)(C)C)c2cc(C)cc(C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4] |
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| InChI | InChI=1S/C26H33Si.3ClH.Ti/c1-18-12-19(2)15-22(14-18)27(8,23-16-20(3)13-21(4)17-23)25-11-9-10-24(25)26(5,6)7;;;;/h11-17H,9H2,1-8H3;3*1H;/q-1;;;;+4/p-3 |
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| InChIKey | BKDBMQKOWBPSEF-UHFFFAOYSA-K |
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| XLogP | -3.23 |
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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 | 3 |
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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 | 527.86 |
| LogP ≤ 5 | -3.23 |
| 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': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride?
The IUPAC name of (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride (CID 173384528) is (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride.
What is the SMILES notation for (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride?
The canonical SMILES for (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride is Cc1cc(C)cc([Si](C)(C2=CC[C-]=C2C(C)(C)C)c2cc(C)cc(C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride?
The InChIKey is BKDBMQKOWBPSEF-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H33Si.3ClH.Ti/c1-18-12-19(2)15-22(14-18)27(8,23-16-20(3)13-21(4)17-23)25-11-9-10-24(25)26(5,6)7;;;;/h11-17H,9H2,1-8H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride?
(5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride has a molecular weight of 527.86 g/mol, XLogP of -3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butylcyclopenta-1,4-dien-1-yl)-bis(3,5-dimethylphenyl)-methylsilane;titanium(4+);trichloride is sourced from PubChem (CID 173384528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).