bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)

C44H32F6O2SiZr — CID 87775571

IUPACbis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2].c1ccc([Si](c2ccccc2)(c2cc3ccccc3[cH-]2)c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/C30H22Si.2C7H5F3O.Zr/c1-3-15-27(16-4-1)31(28-17-5-2-6-18-28,29-19-23-11-7-8-12-24(23)20-29)30-21-25-13-9-10-14-26(25)22-30;2*8-7(9,10)5-1-3-6(11)4-2-5;/h1-22H;2*1-4,11H;/q-2;;;+2
InChIKeyMTALWDJZLOOPJL-UHFFFAOYSA-N
MW826.04 g/mol
LogP9.63
Rot. Bonds4

About bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)

bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 87775571) has the molecular formula C44H32F6O2SiZr and a molecular weight of 826.04 g/mol. Its IUPAC name is bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID87775571
Molecular FormulaC44H32F6O2SiZr
Molecular Weight826.04 g/mol
Exact Mass824.11
IUPAC Namebis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2].c1ccc([Si](c2ccccc2)(c2cc3ccccc3[cH-]2)c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/C30H22Si.2C7H5F3O.Zr/c1-3-15-27(16-4-1)31(28-17-5-2-6-18-28,29-19-23-11-7-8-12-24(23)20-29)30-21-25-13-9-10-14-26(25)22-30;2*8-7(9,10)5-1-3-6(11)4-2-5;/h1-22H;2*1-4,11H;/q-2;;;+2
InChIKeyMTALWDJZLOOPJL-UHFFFAOYSA-N
XLogP9.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.04
LogP ≤ 59.63
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 bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) (CID 87775571) is bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) is Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2].c1ccc([Si](c2ccccc2)(c2cc3ccccc3[cH-]2)c2cc3ccccc3[cH-]2)cc1.
What is the InChIKey of bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is MTALWDJZLOOPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Si.2C7H5F3O.Zr/c1-3-15-27(16-4-1)31(28-17-5-2-6-18-28,29-19-23-11-7-8-12-24(23)20-29)30-21-25-13-9-10-14-26(25)22-30;2*8-7(9,10)5-1-3-6(11)4-2-5;/h1-22H;2*1-4,11H;/q-2;;;+2.
What are the key properties of bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 826.04 g/mol, XLogP of 9.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-inden-1-id-2-yl)-diphenylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 87775571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).