bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)

C40H52F6O2Zr — CID 22714783

IUPACbis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC(C)(C)c1cc[c-](C(C)(C)C)c1.CC(C)(C)c1cc[c-](C(C)(C)C)c1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]
InChIInChI=1S/2C13H21.2C7H5F3O.Zr/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;2*8-7(9,10)5-1-3-6(11)4-2-5;/h2*7-9H,1-6H3;2*1-4,11H;/q2*-1;;;+2
InChIKeyMWHIXAKFQIABAX-UHFFFAOYSA-N
MW770.07 g/mol
LogP12.82
Rot. Bonds

About bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)

bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 22714783) has the molecular formula C40H52F6O2Zr and a molecular weight of 770.07 g/mol. Its IUPAC name is bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID22714783
Molecular FormulaC40H52F6O2Zr
Molecular Weight770.07 g/mol
Exact Mass768.29
IUPAC Namebis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESCC(C)(C)c1cc[c-](C(C)(C)C)c1.CC(C)(C)c1cc[c-](C(C)(C)C)c1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]
InChIInChI=1S/2C13H21.2C7H5F3O.Zr/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;2*8-7(9,10)5-1-3-6(11)4-2-5;/h2*7-9H,1-6H3;2*1-4,11H;/q2*-1;;;+2
InChIKeyMWHIXAKFQIABAX-UHFFFAOYSA-N
XLogP12.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.07
LogP ≤ 512.82
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(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) (CID 22714783) is bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) is CC(C)(C)c1cc[c-](C(C)(C)C)c1.CC(C)(C)c1cc[c-](C(C)(C)C)c1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2].
What is the InChIKey of bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is MWHIXAKFQIABAX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21.2C7H5F3O.Zr/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;2*8-7(9,10)5-1-3-6(11)4-2-5;/h2*7-9H,1-6H3;2*1-4,11H;/q2*-1;;;+2.
What are the key properties of bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+)?
bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 770.07 g/mol, XLogP of 12.82, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-ditert-butylcyclopenta-1,3-diene);bis(4-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 22714783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).