About benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride
benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride (PubChem CID 87146462) has the molecular formula C31H41Cl2OSi2Ti
and a molecular weight of 604.61 g/mol. Its IUPAC name is benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride.
Molecular Properties
| Compound Name | benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride |
|---|
| PubChem CID | 87146462 |
|---|
| Molecular Formula | C31H41Cl2OSi2Ti |
|---|
| Molecular Weight | 604.61 g/mol |
|---|
| Exact Mass | 603.16 |
|---|
| IUPAC Name | benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride |
|---|
| SMILES | C[Si](C)(C)C1=[C-]CC=C1.Cc1cc(O)cc([Si](C)(C)C)c1.Cl.Cl.[Ti+]=C(c1ccccc1)c1ccccc1 |
|---|
| InChI | InChI=1S/C13H10.C10H16OSi.C8H13Si.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-9(11)7-10(6-8)12(2,3)4;1-9(2,3)8-6-4-5-7-8;;;/h1-10H;5-7,11H,1-4H3;4,6H,5H2,1-3H3;2*1H;/q;;-1;;;+1 |
|---|
| InChIKey | VHFFUIQTCHOEPY-UHFFFAOYSA-N |
|---|
| XLogP | 8.44 |
|---|
| TPSA | 20.23 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 1 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 604.61 |
| LogP ≤ 5 | 8.44 |
| 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'} |
|---|
Analyze benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride?
The IUPAC name of benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride (CID 87146462) is benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride.
What is the SMILES notation for benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride?
The canonical SMILES for benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride is C[Si](C)(C)C1=[C-]CC=C1.Cc1cc(O)cc([Si](C)(C)C)c1.Cl.Cl.[Ti+]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride?
The InChIKey is VHFFUIQTCHOEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C10H16OSi.C8H13Si.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-9(11)7-10(6-8)12(2,3)4;1-9(2,3)8-6-4-5-7-8;;;/h1-10H;5-7,11H,1-4H3;4,6H,5H2,1-3H3;2*1H;/q;;-1;;;+1.
What are the key properties of benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride?
benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride has a molecular weight of 604.61 g/mol, XLogP of 8.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride is sourced from PubChem (CID 87146462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).