benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride

C24H28Cl2FOTi — CID 87148243

IUPACbenzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride
SMILESCc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.F[Ti]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.C11H16O.2ClH.FH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-9(11(2,3)4)7-10(12)6-8;;;;/h1-10H;5-7,12H,1-4H3;3*1H;/q;;;;;+1/p-1
InChIKeyKUOVWSRTKDZVGT-UHFFFAOYSA-M
MW470.26 g/mol
LogP7.06
Rot. Bonds2

About benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride

benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride (PubChem CID 87148243) has the molecular formula C24H28Cl2FOTi and a molecular weight of 470.26 g/mol. Its IUPAC name is benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride.

Molecular Properties

Compound Namebenzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride
PubChem CID87148243
Molecular FormulaC24H28Cl2FOTi
Molecular Weight470.26 g/mol
Exact Mass469.10
IUPAC Namebenzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride
SMILESCc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.F[Ti]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.C11H16O.2ClH.FH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-9(11(2,3)4)7-10(12)6-8;;;;/h1-10H;5-7,12H,1-4H3;3*1H;/q;;;;;+1/p-1
InChIKeyKUOVWSRTKDZVGT-UHFFFAOYSA-M
XLogP7.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.26
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

benzhydrylidene(fluoro)titanium;3-methyl-5-trimethylsilylphenol;dihydrochloride
CID 87147643
benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
CID 174888195
tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
CID 165052129
1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride
CID 87147407
benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride
CID 87146046
3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride
CID 87576457
3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium
CID 18458100
CID 173157680
CID 173157680
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
CID 173208649
CID 173208649

Frequently Asked Questions

What is the IUPAC name of benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride?
The IUPAC name of benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride (CID 87148243) is benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride.
What is the SMILES notation for benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride?
The canonical SMILES for benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride is Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.F[Ti]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride?
The InChIKey is KUOVWSRTKDZVGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10.C11H16O.2ClH.FH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-9(11(2,3)4)7-10(12)6-8;;;;/h1-10H;5-7,12H,1-4H3;3*1H;/q;;;;;+1/p-1.
What are the key properties of benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride?
benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride has a molecular weight of 470.26 g/mol, XLogP of 7.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidene(fluoro)titanium;3-tert-butyl-5-methylphenol;dihydrochloride is sourced from PubChem (CID 87148243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).