bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)

C30H36F2O2Zr — CID 141004940

IUPACbis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)
SMILESCC(C)(C)[c-]1cccc1.CC(C)(C)[c-]1cccc1.Oc1ccc(F)cc1.Oc1ccc(F)cc1.[Zr+2]
InChIInChI=1S/2C9H13.2C6H5FO.Zr/c2*1-9(2,3)8-6-4-5-7-8;2*7-5-1-3-6(8)4-2-5;/h2*4-7H,1-3H3;2*1-4,8H;/q2*-1;;;+2
InChIKeyXFRAQWHUHWJUIO-UHFFFAOYSA-N
MW557.84 g/mol
LogP8.47
Rot. Bonds

About bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)

bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+) (PubChem CID 141004940) has the molecular formula C30H36F2O2Zr and a molecular weight of 557.84 g/mol. Its IUPAC name is bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+).

Molecular Properties

Compound Namebis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)
PubChem CID141004940
Molecular FormulaC30H36F2O2Zr
Molecular Weight557.84 g/mol
Exact Mass556.17
IUPAC Namebis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)
SMILESCC(C)(C)[c-]1cccc1.CC(C)(C)[c-]1cccc1.Oc1ccc(F)cc1.Oc1ccc(F)cc1.[Zr+2]
InChIInChI=1S/2C9H13.2C6H5FO.Zr/c2*1-9(2,3)8-6-4-5-7-8;2*7-5-1-3-6(8)4-2-5;/h2*4-7H,1-3H3;2*1-4,8H;/q2*-1;;;+2
InChIKeyXFRAQWHUHWJUIO-UHFFFAOYSA-N
XLogP8.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.84
LogP ≤ 58.47
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(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)?
The IUPAC name of bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+) (CID 141004940) is bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+).
What is the SMILES notation for bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)?
The canonical SMILES for bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+) is CC(C)(C)[c-]1cccc1.CC(C)(C)[c-]1cccc1.Oc1ccc(F)cc1.Oc1ccc(F)cc1.[Zr+2].
What is the InChIKey of bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)?
The InChIKey is XFRAQWHUHWJUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.2C6H5FO.Zr/c2*1-9(2,3)8-6-4-5-7-8;2*7-5-1-3-6(8)4-2-5;/h2*4-7H,1-3H3;2*1-4,8H;/q2*-1;;;+2.
What are the key properties of bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)?
bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+) has a molecular weight of 557.84 g/mol, XLogP of 8.47, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+) is sourced from PubChem (CID 141004940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).