diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol)

C44H34F6O2SiZr — CID 87775573

IUPACdiphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol)
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]=[Si](c1ccccc1)c1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10Si.2C9H7.2C7H5F3O.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*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;2*1-7H;2*1-4,11H;/q;2*-1;;;+2
InChIKeyTZFADSJMKJMYBZ-UHFFFAOYSA-N
MW828.05 g/mol
LogP11.28
Rot. Bonds2

About diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol)

diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol) (PubChem CID 87775573) has the molecular formula C44H34F6O2SiZr and a molecular weight of 828.05 g/mol. Its IUPAC name is diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol).

Molecular Properties

Compound Namediphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol)
PubChem CID87775573
Molecular FormulaC44H34F6O2SiZr
Molecular Weight828.05 g/mol
Exact Mass826.13
IUPAC Namediphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol)
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]=[Si](c1ccccc1)c1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10Si.2C9H7.2C7H5F3O.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*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;2*1-7H;2*1-4,11H;/q;2*-1;;;+2
InChIKeyTZFADSJMKJMYBZ-UHFFFAOYSA-N
XLogP11.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.05
LogP ≤ 511.28
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 diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol)?
The IUPAC name of diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol) (CID 87775573) is diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol).
What is the SMILES notation for diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol)?
The canonical SMILES for diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol) is Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]=[Si](c1ccccc1)c1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol)?
The InChIKey is TZFADSJMKJMYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Si.2C9H7.2C7H5F3O.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*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;2*1-7H;2*1-4,11H;/q;2*-1;;;+2.
What are the key properties of diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol)?
diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol) has a molecular weight of 828.05 g/mol, XLogP of 11.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylsilylidenezirconium(2+);bis(1H-inden-1-ide);bis(4-(trifluoromethyl)phenol) is sourced from PubChem (CID 87775573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).