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

C26H26O6Zr — CID 18521338

IUPACbis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+)
SMILESCC(=O)Oc1ccc(O)cc1.CC(=O)Oc1ccc(O)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C8H8O3.2C5H5.Zr/c2*1-6(9)11-8-4-2-7(10)3-5-8;2*1-2-4-5-3-1;/h2*2-5,10H,1H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyIUFNLDGXQAURKD-UHFFFAOYSA-N
MW525.71 g/mol
LogP5.24
Rot. Bonds2

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

bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+) (PubChem CID 18521338) has the molecular formula C26H26O6Zr and a molecular weight of 525.71 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+)
PubChem CID18521338
Molecular FormulaC26H26O6Zr
Molecular Weight525.71 g/mol
Exact Mass524.08
IUPAC Namebis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+)
SMILESCC(=O)Oc1ccc(O)cc1.CC(=O)Oc1ccc(O)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C8H8O3.2C5H5.Zr/c2*1-6(9)11-8-4-2-7(10)3-5-8;2*1-2-4-5-3-1;/h2*2-5,10H,1H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyIUFNLDGXQAURKD-UHFFFAOYSA-N
XLogP5.24
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+) (CID 18521338) is bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+) is CC(=O)Oc1ccc(O)cc1.CC(=O)Oc1ccc(O)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+)?
The InChIKey is IUFNLDGXQAURKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O3.2C5H5.Zr/c2*1-6(9)11-8-4-2-7(10)3-5-8;2*1-2-4-5-3-1;/h2*2-5,10H,1H3;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+) has a molecular weight of 525.71 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+) is sourced from PubChem (CID 18521338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).