About benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride
benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride (PubChem CID 87146644) has the molecular formula C31H39Cl2OSiTi
and a molecular weight of 574.51 g/mol. Its IUPAC name is benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride.
Molecular Properties
| Compound Name | benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride |
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| PubChem CID | 87146644 |
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| Molecular Formula | C31H39Cl2OSiTi |
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| Molecular Weight | 574.51 g/mol |
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| Exact Mass | 573.16 |
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| IUPAC Name | benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride |
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| SMILES | CC(C)(C)c1cccc(O)c1.C[Si](C)(C)C1=[C-]CC=C1.Cl.Cl.[Ti+]=C(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C13H10.C10H14O.C8H13Si.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-10(2,3)8-5-4-6-9(11)7-8;1-9(2,3)8-6-4-5-7-8;;;/h1-10H;4-7,11H,1-3H3;4,6H,5H2,1-3H3;2*1H;/q;;-1;;;+1 |
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| InChIKey | DRMBOAMYWNCPMH-UHFFFAOYSA-N |
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| XLogP | 8.89 |
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| TPSA | 20.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.51 |
| LogP ≤ 5 | 8.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride?
The IUPAC name of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride (CID 87146644) is benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride.
What is the SMILES notation for benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride?
The canonical SMILES for benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride is CC(C)(C)c1cccc(O)c1.C[Si](C)(C)C1=[C-]CC=C1.Cl.Cl.[Ti+]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride?
The InChIKey is DRMBOAMYWNCPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C10H14O.C8H13Si.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-10(2,3)8-5-4-6-9(11)7-8;1-9(2,3)8-6-4-5-7-8;;;/h1-10H;4-7,11H,1-3H3;4,6H,5H2,1-3H3;2*1H;/q;;-1;;;+1.
What are the key properties of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride?
benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride has a molecular weight of 574.51 g/mol, XLogP of 8.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride is sourced from PubChem (CID 87146644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).