cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride

C20H33Cl2OSiTi — CID 87557606

IUPACcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride
SMILESCCC(=[Ti+])CC.Cc1cc(O)cc([Si](C)(C)C)c1.Cl.Cl.[C-]1=CC=CC1
InChIInChI=1S/C10H16OSi.C5H5.C5H10.2ClH.Ti/c1-8-5-9(11)7-10(6-8)12(2,3)4;1-2-4-5-3-1;1-3-5-4-2;;;/h5-7,11H,1-4H3;1-3H,4H2;3-4H2,1-2H3;2*1H;/q;-1;;;;+1
InChIKeyMTSBOZXKGPUFQK-UHFFFAOYSA-N
MW436.34 g/mol
LogP5.92
Rot. Bonds3

About cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride

cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride (PubChem CID 87557606) has the molecular formula C20H33Cl2OSiTi and a molecular weight of 436.34 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride
PubChem CID87557606
Molecular FormulaC20H33Cl2OSiTi
Molecular Weight436.34 g/mol
Exact Mass435.12
IUPAC Namecyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride
SMILESCCC(=[Ti+])CC.Cc1cc(O)cc([Si](C)(C)C)c1.Cl.Cl.[C-]1=CC=CC1
InChIInChI=1S/C10H16OSi.C5H5.C5H10.2ClH.Ti/c1-8-5-9(11)7-10(6-8)12(2,3)4;1-2-4-5-3-1;1-3-5-4-2;;;/h5-7,11H,1-4H3;1-3H,4H2;3-4H2,1-2H3;2*1H;/q;-1;;;;+1
InChIKeyMTSBOZXKGPUFQK-UHFFFAOYSA-N
XLogP5.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride (CID 87557606) is cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride is CCC(=[Ti+])CC.Cc1cc(O)cc([Si](C)(C)C)c1.Cl.Cl.[C-]1=CC=CC1.
What is the InChIKey of cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride?
The InChIKey is MTSBOZXKGPUFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OSi.C5H5.C5H10.2ClH.Ti/c1-8-5-9(11)7-10(6-8)12(2,3)4;1-2-4-5-3-1;1-3-5-4-2;;;/h5-7,11H,1-4H3;1-3H,4H2;3-4H2,1-2H3;2*1H;/q;-1;;;;+1.
What are the key properties of cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride?
cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride has a molecular weight of 436.34 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride is sourced from PubChem (CID 87557606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).