About (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
(5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride (PubChem CID 173473555) has the molecular formula C35H43Cl3SiTi
and a molecular weight of 646.04 g/mol. Its IUPAC name is (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride.
Molecular Properties
| Compound Name | (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride |
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| PubChem CID | 173473555 |
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| Molecular Formula | C35H43Cl3SiTi |
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| Molecular Weight | 646.04 g/mol |
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| Exact Mass | 644.17 |
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| IUPAC Name | (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride |
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| SMILES | CC(C)C1=CC[C-]=C1[Si](c1cccc(C(C)C)c1)(c1cccc(C(C)C)c1)c1cccc(C(C)C)c1.[Cl-].[Cl-].[Cl-].[Ti+4] |
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| InChI | InChI=1S/C35H43Si.3ClH.Ti/c1-24(2)28-13-9-16-31(21-28)36(35-20-12-19-34(35)27(7)8,32-17-10-14-29(22-32)25(3)4)33-18-11-15-30(23-33)26(5)6;;;;/h9-11,13-19,21-27H,12H2,1-8H3;3*1H;/q-1;;;;+4/p-3 |
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| InChIKey | IPEXGPNWSMCTRN-UHFFFAOYSA-K |
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| XLogP | -1.21 |
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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 | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 646.04 |
| LogP ≤ 5 | -1.21 |
| 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 (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?
The IUPAC name of (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride (CID 173473555) is (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride.
What is the SMILES notation for (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?
The canonical SMILES for (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride is CC(C)C1=CC[C-]=C1[Si](c1cccc(C(C)C)c1)(c1cccc(C(C)C)c1)c1cccc(C(C)C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?
The InChIKey is IPEXGPNWSMCTRN-UHFFFAOYSA-K. The full InChI is InChI=1S/C35H43Si.3ClH.Ti/c1-24(2)28-13-9-16-31(21-28)36(35-20-12-19-34(35)27(7)8,32-17-10-14-29(22-32)25(3)4)33-18-11-15-30(23-33)26(5)6;;;;/h9-11,13-19,21-27H,12H2,1-8H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?
(5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride has a molecular weight of 646.04 g/mol, XLogP of -1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-ylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173473555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).