About trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane
trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane (PubChem CID 88592971) has the molecular formula C46H59Cl3SiTi
and a molecular weight of 794.29 g/mol. Its IUPAC name is trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane.
Molecular Properties
| Compound Name | trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane |
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| PubChem CID | 88592971 |
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| Molecular Formula | C46H59Cl3SiTi |
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| Molecular Weight | 794.29 g/mol |
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| Exact Mass | 792.29 |
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| IUPAC Name | trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane |
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| SMILES | Cc1cc2ccccc2[c-]1[Si](c1cc(C(C)C)cc(C(C)C)c1)(c1cc(C(C)C)cc(C(C)C)c1)c1cc(C(C)C)cc(C(C)C)c1.Cl[Ti+](Cl)Cl |
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| InChI | InChI=1S/C46H59Si.3ClH.Ti/c1-28(2)36-19-37(29(3)4)23-42(22-36)47(46-34(13)18-35-16-14-15-17-45(35)46,43-24-38(30(5)6)20-39(25-43)31(7)8)44-26-40(32(9)10)21-41(27-44)33(11)12;;;;/h14-33H,1-13H3;3*1H;/q-1;;;;+4/p-3 |
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| InChIKey | DBTZLGBXTMOWOC-UHFFFAOYSA-K |
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| XLogP | 13.05 |
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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 | 10 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 794.29 |
| LogP ≤ 5 | 13.05 |
| 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 trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane?
The IUPAC name of trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane (CID 88592971) is trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane.
What is the SMILES notation for trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane?
The canonical SMILES for trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane is Cc1cc2ccccc2[c-]1[Si](c1cc(C(C)C)cc(C(C)C)c1)(c1cc(C(C)C)cc(C(C)C)c1)c1cc(C(C)C)cc(C(C)C)c1.Cl[Ti+](Cl)Cl.
What is the InChIKey of trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane?
The InChIKey is DBTZLGBXTMOWOC-UHFFFAOYSA-K. The full InChI is InChI=1S/C46H59Si.3ClH.Ti/c1-28(2)36-19-37(29(3)4)23-42(22-36)47(46-34(13)18-35-16-14-15-17-45(35)46,43-24-38(30(5)6)20-39(25-43)31(7)8)44-26-40(32(9)10)21-41(27-44)33(11)12;;;;/h14-33H,1-13H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane?
trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane has a molecular weight of 794.29 g/mol, XLogP of 13.05, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trichlorotitanium(1+);tris[3,5-di(propan-2-yl)phenyl]-(2-methylinden-1-id-1-yl)silane is sourced from PubChem (CID 88592971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).