About hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride
hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride (PubChem CID 170851983) has the molecular formula C30H42Cl6O12Ti3
and a molecular weight of 950.97 g/mol. Its IUPAC name is hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride.
Molecular Properties
| Compound Name | hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride |
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| PubChem CID | 170851983 |
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| Molecular Formula | C30H42Cl6O12Ti3 |
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| Molecular Weight | 950.97 g/mol |
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| Exact Mass | 947.92 |
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| IUPAC Name | hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride |
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| SMILES | CC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ti+4].[Ti+4].[Ti+4] |
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| InChI | InChI=1S/6C5H8O2.6ClH.3Ti/c6*1-4(6)3-5(2)7;;;;;;;;;/h6*3,6H,1-2H3;6*1H;;;/q;;;;;;;;;;;;3*+4/p-12/b6*4-3+;;;;;;;;; |
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| InChIKey | QIVJPGJIZSGNNZ-FEYZOBLTSA-B |
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| XLogP | -18.95 |
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| TPSA | 240.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 950.97 |
| LogP ≤ 5 | -18.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride?
The IUPAC name of hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride (CID 170851983) is hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride.
What is the SMILES notation for hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride?
The canonical SMILES for hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride is CC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].CC(=O)/C=C(\C)[O-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride?
The InChIKey is QIVJPGJIZSGNNZ-FEYZOBLTSA-B. The full InChI is InChI=1S/6C5H8O2.6ClH.3Ti/c6*1-4(6)3-5(2)7;;;;;;;;;/h6*3,6H,1-2H3;6*1H;;;/q;;;;;;;;;;;;3*+4/p-12/b6*4-3+;;;;;;;;;.
What are the key properties of hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride?
hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride has a molecular weight of 950.97 g/mol, XLogP of -18.95, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis((E)-4-oxopent-2-en-2-olate);tris(titanium(4+));hexachloride is sourced from PubChem (CID 170851983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).