CID 173210739

C21H37Cl2OSi2Ti — CID 173210739

IUPAC—
SMILESCC(C)(C)C1=[C-]CC=C1.Cc1cc(O)cc([Si](C)(C)C)c1.Cl.Cl.[CH3-].[CH3-].[Si].[Ti+3]
InChIInChI=1S/C10H16OSi.C9H13.2CH3.2ClH.Si.Ti/c1-8-5-9(11)7-10(6-8)12(2,3)4;1-9(2,3)8-6-4-5-7-8;;;;;;/h5-7,11H,1-4H3;4,6H,5H2,1-3H3;2*1H3;2*1H;;/q;3*-1;;;;+3
InChIKeyINTSAQNGRNRBOJ-UHFFFAOYSA-N
MW480.47 g/mol
LogP6.33
Rot. Bonds1

About CID 173210739

CID 173210739 (PubChem CID 173210739) has the molecular formula C21H37Cl2OSi2Ti and a molecular weight of 480.47 g/mol.

Molecular Properties

Compound NameCID 173210739
PubChem CID173210739
Molecular FormulaC21H37Cl2OSi2Ti
Molecular Weight480.47 g/mol
Exact Mass479.12
IUPAC Name—
SMILESCC(C)(C)C1=[C-]CC=C1.Cc1cc(O)cc([Si](C)(C)C)c1.Cl.Cl.[CH3-].[CH3-].[Si].[Ti+3]
InChIInChI=1S/C10H16OSi.C9H13.2CH3.2ClH.Si.Ti/c1-8-5-9(11)7-10(6-8)12(2,3)4;1-9(2,3)8-6-4-5-7-8;;;;;;/h5-7,11H,1-4H3;4,6H,5H2,1-3H3;2*1H3;2*1H;;/q;3*-1;;;;+3
InChIKeyINTSAQNGRNRBOJ-UHFFFAOYSA-N
XLogP6.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 56.33
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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Related Compounds

2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)
CID 87777313
cyclopenta-1,4-dien-1-yl(trimethyl)silane;methylidenetitanium(1+);3-methyl-5-trimethylsilylphenol
CID 87496612
cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+);dichloride
CID 22221896
benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride
CID 87146462
2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride
CID 87557048
benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride
CID 87146046
2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride
CID 18450441
2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride
CID 175020191
CID 173208778
CID 173208778
CID 173068187
CID 173068187
bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 23212513
bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride
CID 173149571

Frequently Asked Questions

What is the IUPAC name of CID 173210739?
The IUPAC name of CID 173210739 (CID 173210739) is not available.
What is the SMILES notation for CID 173210739?
The canonical SMILES for CID 173210739 is CC(C)(C)C1=[C-]CC=C1.Cc1cc(O)cc([Si](C)(C)C)c1.Cl.Cl.[CH3-].[CH3-].[Si].[Ti+3].
What is the InChIKey of CID 173210739?
The InChIKey is INTSAQNGRNRBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OSi.C9H13.2CH3.2ClH.Si.Ti/c1-8-5-9(11)7-10(6-8)12(2,3)4;1-9(2,3)8-6-4-5-7-8;;;;;;/h5-7,11H,1-4H3;4,6H,5H2,1-3H3;2*1H3;2*1H;;/q;3*-1;;;;+3.
What are the key properties of CID 173210739?
CID 173210739 has a molecular weight of 480.47 g/mol, XLogP of 6.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173210739 is sourced from PubChem (CID 173210739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).