dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol)

C37H31F6O2SiZr- — CID 23077067

IUPACdibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol)
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr]=[Si](Cc1ccccc1)Cc1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C14H14Si.C9H7.2C7H5F3O.Zr/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;/h1-10H,11-12H2;1-7H;2*1-4,11H;/q;-1;;;
InChIKeyYJSFVKOYBGCGLD-UHFFFAOYSA-N
MW740.95 g/mol
LogP10.47
Rot. Bonds4

About dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol)

dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol) (PubChem CID 23077067) has the molecular formula C37H31F6O2SiZr- and a molecular weight of 740.95 g/mol. Its IUPAC name is dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol).

Molecular Properties

Compound Namedibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol)
PubChem CID23077067
Molecular FormulaC37H31F6O2SiZr-
Molecular Weight740.95 g/mol
Exact Mass739.11
IUPAC Namedibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol)
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr]=[Si](Cc1ccccc1)Cc1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C14H14Si.C9H7.2C7H5F3O.Zr/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;/h1-10H,11-12H2;1-7H;2*1-4,11H;/q;-1;;;
InChIKeyYJSFVKOYBGCGLD-UHFFFAOYSA-N
XLogP10.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.95
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol)?
The IUPAC name of dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol) (CID 23077067) is dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol).
What is the SMILES notation for dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol)?
The canonical SMILES for dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol) is Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr]=[Si](Cc1ccccc1)Cc1ccccc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol)?
The InChIKey is YJSFVKOYBGCGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Si.C9H7.2C7H5F3O.Zr/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;/h1-10H,11-12H2;1-7H;2*1-4,11H;/q;-1;;;.
What are the key properties of dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol)?
dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol) has a molecular weight of 740.95 g/mol, XLogP of 10.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzylsilylidenezirconium;1H-inden-1-ide;bis(4-(trifluoromethyl)phenol) is sourced from PubChem (CID 23077067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).