bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)

C26H24F6O2Zr — CID 141004875

IUPACbis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
SMILESC[c-]1cccc1.C[c-]1cccc1.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*2-5H,1H3;/q;;2*-1;+2
InChIKeyVGFZYDGJUBYBLC-UHFFFAOYSA-N
MW573.69 g/mol
LogP8.25
Rot. Bonds

About bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)

bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 141004875) has the molecular formula C26H24F6O2Zr and a molecular weight of 573.69 g/mol. Its IUPAC name is bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID141004875
Molecular FormulaC26H24F6O2Zr
Molecular Weight573.69 g/mol
Exact Mass572.07
IUPAC Namebis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)
SMILESC[c-]1cccc1.C[c-]1cccc1.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*2-5H,1H3;/q;;2*-1;+2
InChIKeyVGFZYDGJUBYBLC-UHFFFAOYSA-N
XLogP8.25
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 ≤ 58.25
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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Related Compounds

3-(trifluoromethyl)phenol;hydrochloride
CID 175833042
butan-2-amine;3-(trifluoromethyl)phenol
CID 160848796
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CID 22714801
3-(1,1-difluoro-2-methylpropan-2-yl)phenol
CID 105442000
3-[3-(trifluoromethyl)phenoxy]phenol
CID 15667768
3-[1,1-bis(3-hydroxyphenyl)ethyl]phenol
CID 20564680
3-(2-amino-1,1-difluoro-2-methylpropyl)phenol
CID 105453347
N'-(3-hydroxybenzoyl)-3-(trifluoromethyl)benzohydrazide
CID 17393057
2-fluoro-2-(3-hydroxyphenyl)propanal
CID 105433688
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
2,2-difluoro-2-(3-hydroxyphenyl)acetyl chloride
CID 105459733
1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 3857608

Frequently Asked Questions

What is the IUPAC name of bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) (CID 141004875) is bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) is C[c-]1cccc1.C[c-]1cccc1.Oc1cccc(C(F)(F)F)c1.Oc1cccc(C(F)(F)F)c1.[Zr+2].
What is the InChIKey of bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is VGFZYDGJUBYBLC-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*2-5H,1H3;/q;;2*-1;+2.
What are the key properties of bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+)?
bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 573.69 g/mol, XLogP of 8.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylcyclopenta-1,3-diene);bis(3-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 141004875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).