About tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate
tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate (PubChem CID 140921007) has the molecular formula C45H132O18Ti9-6
and a molecular weight of 1392.34 g/mol. Its IUPAC name is tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate.
Molecular Properties
| Compound Name | tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate |
|---|
| PubChem CID | 140921007 |
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| Molecular Formula | C45H132O18Ti9-6 |
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| Molecular Weight | 1392.34 g/mol |
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| Exact Mass | 1392.48 |
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| IUPAC Name | tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate |
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| SMILES | CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[CH-]C.C[CH-]C.C[CH-]C.O.O.O.O.O.O.O.O.O.O.O.O.[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti] |
|---|
| InChI | InChI=1S/6C4H10O.3C4H9.3C3H7.12H2O.9Ti/c6*1-4(2,3)5;3*1-4(2)3;3*1-3-2;;;;;;;;;;;;;;;;;;;;;/h6*5H,1-3H3;3*1-3H3;3*3H,1-2H3;12*1H2;;;;;;;;;/q;;;;;;6*-1;;;;;;;;;;;;;;;;;;;;; |
|---|
| InChIKey | NJYHMVRTIRAJBY-UHFFFAOYSA-N |
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| XLogP | 3.30 |
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| TPSA | 499.38 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1392.34 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
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 tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate?
The IUPAC name of tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate (CID 140921007) is tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate.
What is the SMILES notation for tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate?
The canonical SMILES for tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate is CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[CH-]C.C[CH-]C.C[CH-]C.O.O.O.O.O.O.O.O.O.O.O.O.[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].
What is the InChIKey of tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate?
The InChIKey is NJYHMVRTIRAJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/6C4H10O.3C4H9.3C3H7.12H2O.9Ti/c6*1-4(2,3)5;3*1-4(2)3;3*1-3-2;;;;;;;;;;;;;;;;;;;;;/h6*5H,1-3H3;3*1-3H3;3*3H,1-2H3;12*1H2;;;;;;;;;/q;;;;;;6*-1;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate?
tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate has a molecular weight of 1392.34 g/mol, XLogP of 3.30, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylpropane);hexakis(2-methylpropan-2-ol);propane;titanium;dodecahydrate is sourced from PubChem (CID 140921007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).