About titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride
titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 162044522) has the molecular formula C47H59Cl3SiTi
and a molecular weight of 806.30 g/mol. Its IUPAC name is titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride.
Molecular Properties
| Compound Name | titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride |
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| PubChem CID | 162044522 |
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| Molecular Formula | C47H59Cl3SiTi |
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| Molecular Weight | 806.30 g/mol |
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| Exact Mass | 804.29 |
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| IUPAC Name | titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride |
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| SMILES | CC(C)c1cc(C(C)C)cc([Si](c2cc(C(C)C)cc(C(C)C)c2)(c2cc(C(C)C)cc(C(C)C)c2)[c-]2cccc2-c2ccccc2)c1.[Cl-].[Cl-].[Cl-].[Ti+4] |
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| InChI | InChI=1S/C47H59Si.3ClH.Ti/c1-30(2)37-21-38(31(3)4)25-43(24-37)48(44-26-39(32(5)6)22-40(27-44)33(7)8,45-28-41(34(9)10)23-42(29-45)35(11)12)47-20-16-19-46(47)36-17-14-13-15-18-36;;;;/h13-35H,1-12H3;3*1H;/q-1;;;;+4/p-3 |
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| InChIKey | PBVQLGKDBONISF-UHFFFAOYSA-K |
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| XLogP | 2.20 |
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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 | 11 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 806.30 |
| LogP ≤ 5 | 2.20 |
| 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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 162044522) is titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride is CC(C)c1cc(C(C)C)cc([Si](c2cc(C(C)C)cc(C(C)C)c2)(c2cc(C(C)C)cc(C(C)C)c2)[c-]2cccc2-c2ccccc2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The InChIKey is PBVQLGKDBONISF-UHFFFAOYSA-K. The full InChI is InChI=1S/C47H59Si.3ClH.Ti/c1-30(2)37-21-38(31(3)4)25-43(24-37)48(44-26-39(32(5)6)22-40(27-44)33(7)8,45-28-41(34(9)10)23-42(29-45)35(11)12)47-20-16-19-46(47)36-17-14-13-15-18-36;;;;/h13-35H,1-12H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride?
titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 806.30 g/mol, XLogP of 2.20, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+);tris[3,5-di(propan-2-yl)phenyl]-(2-phenylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 162044522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).