About bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+)
bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+) (PubChem CID 165361150) has the molecular formula C67H138O10P2Ti
and a molecular weight of 1213.65 g/mol. Its IUPAC name is bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+).
Molecular Properties
| Compound Name | bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+) |
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| PubChem CID | 165361150 |
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| Molecular Formula | C67H138O10P2Ti |
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| Molecular Weight | 1213.65 g/mol |
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| Exact Mass | 1212.92 |
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| IUPAC Name | bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+) |
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| SMILES | C=C(C)C[O-].C=C(C)C[O-].C=C(C)C[O-].CC(C)[O-].CCCCCCCCCCCCCOP([O-])OCCCCCCCCCCCCC.CCCCCCCCCCCCCOP([O-])OCCCCCCCCCCCCC.[H+].[H+].[Ti+4] |
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| InChI | InChI=1S/2C26H54O3P.3C4H7O.C3H7O.Ti/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-28-30(27)29-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-4(2)3-5;1-3(2)4;/h2*3-26H2,1-2H3;3*1,3H2,2H3;3H,1-2H3;/q6*-1;+4/p+2 |
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| InChIKey | MTFIFTXITCBMSW-UHFFFAOYSA-P |
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| XLogP | 18.20 |
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| TPSA | 175.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 55 |
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| Heavy Atoms | 80 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1213.65 |
| LogP ≤ 5 | 18.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+)?
The IUPAC name of bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+) (CID 165361150) is bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+).
What is the SMILES notation for bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+)?
The canonical SMILES for bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+) is C=C(C)C[O-].C=C(C)C[O-].C=C(C)C[O-].CC(C)[O-].CCCCCCCCCCCCCOP([O-])OCCCCCCCCCCCCC.CCCCCCCCCCCCCOP([O-])OCCCCCCCCCCCCC.[H+].[H+].[Ti+4].
What is the InChIKey of bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+)?
The InChIKey is MTFIFTXITCBMSW-UHFFFAOYSA-P. The full InChI is InChI=1S/2C26H54O3P.3C4H7O.C3H7O.Ti/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-28-30(27)29-26-24-22-20-18-16-14-12-10-8-6-4-2;3*1-4(2)3-5;1-3(2)4;/h2*3-26H2,1-2H3;3*1,3H2,2H3;3H,1-2H3;/q6*-1;+4/p+2.
What are the key properties of bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+)?
bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+) has a molecular weight of 1213.65 g/mol, XLogP of 18.20, 55 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ditridecyl phosphite);hydron;tris(2-methylprop-2-en-1-olate);propan-2-olate;titanium(4+) is sourced from PubChem (CID 165361150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).