bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)

C26H30O2Zr — CID 22676095

IUPACbis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)
SMILESCCc1ccc(O)cc1.CCc1ccc(O)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C8H10O.2C5H5.Zr/c2*1-2-7-3-5-8(9)6-4-7;2*1-2-4-5-3-1;/h2*3-6,9H,2H2,1H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyQZZMTKJVDIWYRE-UHFFFAOYSA-N
MW465.75 g/mol
LogP6.52
Rot. Bonds2

About bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)

bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+) (PubChem CID 22676095) has the molecular formula C26H30O2Zr and a molecular weight of 465.75 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)
PubChem CID22676095
Molecular FormulaC26H30O2Zr
Molecular Weight465.75 g/mol
Exact Mass464.13
IUPAC Namebis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)
SMILESCCc1ccc(O)cc1.CCc1ccc(O)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C8H10O.2C5H5.Zr/c2*1-2-7-3-5-8(9)6-4-7;2*1-2-4-5-3-1;/h2*3-6,9H,2H2,1H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyQZZMTKJVDIWYRE-UHFFFAOYSA-N
XLogP6.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.75
LogP ≤ 56.52
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(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+) (CID 22676095) is bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+) is CCc1ccc(O)cc1.CCc1ccc(O)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)?
The InChIKey is QZZMTKJVDIWYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10O.2C5H5.Zr/c2*1-2-7-3-5-8(9)6-4-7;2*1-2-4-5-3-1;/h2*3-6,9H,2H2,1H3;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+) has a molecular weight of 465.75 g/mol, XLogP of 6.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+) is sourced from PubChem (CID 22676095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).