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

C30H36F2O2Zr — CID 18521315

IUPACbis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1ccccc1F.Oc1ccccc1F.[Zr+2]
InChIInChI=1S/2C9H13.2C6H5FO.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*7-5-3-1-2-4-6(5)8;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,8H;/q2*-1;;;+2
InChIKeyUCTPNHSBJHEJMM-UHFFFAOYSA-N
MW557.84 g/mol
LogP8.79
Rot. Bonds6

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

bis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+) (PubChem CID 18521315) has the molecular formula C30H36F2O2Zr and a molecular weight of 557.84 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+).

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+)
PubChem CID18521315
Molecular FormulaC30H36F2O2Zr
Molecular Weight557.84 g/mol
Exact Mass556.17
IUPAC Namebis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1ccccc1F.Oc1ccccc1F.[Zr+2]
InChIInChI=1S/2C9H13.2C6H5FO.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*7-5-3-1-2-4-6(5)8;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,8H;/q2*-1;;;+2
InChIKeyUCTPNHSBJHEJMM-UHFFFAOYSA-N
XLogP8.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.84
LogP ≤ 58.79
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-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+)?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+) (CID 18521315) is bis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+).
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+)?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+) is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.Oc1ccccc1F.Oc1ccccc1F.[Zr+2].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+)?
The InChIKey is UCTPNHSBJHEJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.2C6H5FO.Zr/c2*1-2-3-6-9-7-4-5-8-9;2*7-5-3-1-2-4-6(5)8;/h2*4,7H,2-3,5-6H2,1H3;2*1-4,8H;/q2*-1;;;+2.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+)?
bis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+) has a molecular weight of 557.84 g/mol, XLogP of 8.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+) is sourced from PubChem (CID 18521315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).