About (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
(2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride (PubChem CID 159911198) has the molecular formula C37H41Cl3SiTi
and a molecular weight of 668.05 g/mol. Its IUPAC name is (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride.
Molecular Properties
| Compound Name | (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride |
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| PubChem CID | 159911198 |
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| Molecular Formula | C37H41Cl3SiTi |
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| Molecular Weight | 668.05 g/mol |
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| Exact Mass | 666.15 |
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| IUPAC Name | (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride |
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| SMILES | CC1=[C-]c2ccccc2C1[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/C37H41Si.3ClH.Ti/c1-25(2)29-14-10-17-33(22-29)38(34-18-11-15-30(23-34)26(3)4,35-19-12-16-31(24-35)27(5)6)37-28(7)21-32-13-8-9-20-36(32)37;;;;/h8-20,22-27,37H,1-7H3;3*1H;/q-1;;;;+4/p-3 |
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| InChIKey | UJEZTDJNVZPZPZ-UHFFFAOYSA-K |
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| XLogP | -1.03 |
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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 | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 668.05 |
| LogP ≤ 5 | -1.03 |
| 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 (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?
The IUPAC name of (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride (CID 159911198) is (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride.
What is the SMILES notation for (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?
The canonical SMILES for (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride is CC1=[C-]c2ccccc2C1[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 (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?
The InChIKey is UJEZTDJNVZPZPZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C37H41Si.3ClH.Ti/c1-25(2)29-14-10-17-33(22-29)38(34-18-11-15-30(23-34)26(3)4,35-19-12-16-31(24-35)27(5)6)37-28(7)21-32-13-8-9-20-36(32)37;;;;/h8-20,22-27,37H,1-7H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?
(2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride has a molecular weight of 668.05 g/mol, XLogP of -1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-dihydroinden-3-id-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 159911198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).