About aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride
aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride (PubChem CID 139143913) has the molecular formula C28H54AlCl3O12Ti2
and a molecular weight of 811.80 g/mol. Its IUPAC name is aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride.
Molecular Properties
| Compound Name | aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride |
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| PubChem CID | 139143913 |
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| Molecular Formula | C28H54AlCl3O12Ti2 |
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| Molecular Weight | 811.80 g/mol |
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| Exact Mass | 810.15 |
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| IUPAC Name | aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride |
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| SMILES | COCCO.COCCO.COCC[O-].COCC[O-].COCC[O-].COCC[O-].[Al+3].[Cl-].[Cl-].[Cl-].[Ti+3].[Ti+3].c1cc[cH-]c1.c1cc[cH-]c1 |
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| InChI | InChI=1S/2C5H5.2C3H8O2.4C3H7O2.Al.3ClH.2Ti/c2*1-2-4-5-3-1;6*1-5-3-2-4;;;;;;/h2*1-5H;2*4H,2-3H2,1H3;4*2-3H2,1H3;;3*1H;;/q2*-1;;;4*-1;+3;;;;2*+3/p-3 |
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| InChIKey | YKINRHABZYIBPO-UHFFFAOYSA-K |
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| XLogP | -11.34 |
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| TPSA | 188.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 811.80 |
| LogP ≤ 5 | -11.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride?
The IUPAC name of aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride (CID 139143913) is aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride.
What is the SMILES notation for aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride?
The canonical SMILES for aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride is COCCO.COCCO.COCC[O-].COCC[O-].COCC[O-].COCC[O-].[Al+3].[Cl-].[Cl-].[Cl-].[Ti+3].[Ti+3].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride?
The InChIKey is YKINRHABZYIBPO-UHFFFAOYSA-K. The full InChI is InChI=1S/2C5H5.2C3H8O2.4C3H7O2.Al.3ClH.2Ti/c2*1-2-4-5-3-1;6*1-5-3-2-4;;;;;;/h2*1-5H;2*4H,2-3H2,1H3;4*2-3H2,1H3;;3*1H;;/q2*-1;;;4*-1;+3;;;;2*+3/p-3.
What are the key properties of aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride?
aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride has a molecular weight of 811.80 g/mol, XLogP of -11.34, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;bis(cyclopenta-1,3-diene);bis(2-methoxyethanol);tetrakis(2-methoxyethanolate);bis(titanium(3+));trichloride is sourced from PubChem (CID 139143913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).