bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)

C26H24F6O2Zr — CID 18521267

IUPACbis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC1=[C-]CC=C1.CC1=[C-]CC=C1.Oc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[Zr+2]
InChIInChI=1S/2C7H5F3O.2C6H7.Zr/c2*8-7(9,10)5-2-1-3-6(11)4-5;2*1-6-4-2-3-5-6;/h2*1-4,11H;2*2,4H,3H2,1H3;/q;;2*-1;+2
InChIKeyXZRHNWZQQWTMBZ-UHFFFAOYSA-N
MW573.69 g/mol
LogP8.21
Rot. Bonds

About bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)

bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 18521267) has the molecular formula C26H24F6O2Zr and a molecular weight of 573.69 g/mol. Its IUPAC name is bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID18521267
Molecular FormulaC26H24F6O2Zr
Molecular Weight573.69 g/mol
Exact Mass572.07
IUPAC Namebis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC1=[C-]CC=C1.CC1=[C-]CC=C1.Oc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[Zr+2]
InChIInChI=1S/2C7H5F3O.2C6H7.Zr/c2*8-7(9,10)5-2-1-3-6(11)4-5;2*1-6-4-2-3-5-6;/h2*1-4,11H;2*2,4H,3H2,1H3;/q;;2*-1;+2
InChIKeyXZRHNWZQQWTMBZ-UHFFFAOYSA-N
XLogP8.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) (CID 18521267) is bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) is CC1=[C-]CC=C1.CC1=[C-]CC=C1.Oc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[Zr+2].
What is the InChIKey of bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is XZRHNWZQQWTMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5F3O.2C6H7.Zr/c2*8-7(9,10)5-2-1-3-6(11)4-5;2*1-6-4-2-3-5-6;/h2*1-4,11H;2*2,4H,3H2,1H3;/q;;2*-1;+2.
What are the key properties of bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 573.69 g/mol, XLogP of 8.21, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 18521267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).