tetrakis(tridecan-1-olate);zirconium(4+)

C52H108O4Zr — CID 90659500

IUPACtetrakis(tridecan-1-olate);zirconium(4+)
SMILESCCCCCCCCCCCCC[O-].CCCCCCCCCCCCC[O-].CCCCCCCCCCCCC[O-].CCCCCCCCCCCCC[O-].[Zr+4]
InChIInChI=1S/4C13H27O.Zr/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14;/h4*2-13H2,1H3;/q4*-1;+4
InChIKeyPYHGGVWISFYTJV-UHFFFAOYSA-N
MW888.66 g/mol
LogP14.63
Rot. Bonds44

About tetrakis(tridecan-1-olate);zirconium(4+)

tetrakis(tridecan-1-olate);zirconium(4+) (PubChem CID 90659500) has the molecular formula C52H108O4Zr and a molecular weight of 888.66 g/mol. Its IUPAC name is tetrakis(tridecan-1-olate);zirconium(4+).

Molecular Properties

Compound Nametetrakis(tridecan-1-olate);zirconium(4+)
PubChem CID90659500
Molecular FormulaC52H108O4Zr
Molecular Weight888.66 g/mol
Exact Mass886.73
IUPAC Nametetrakis(tridecan-1-olate);zirconium(4+)
SMILESCCCCCCCCCCCCC[O-].CCCCCCCCCCCCC[O-].CCCCCCCCCCCCC[O-].CCCCCCCCCCCCC[O-].[Zr+4]
InChIInChI=1S/4C13H27O.Zr/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14;/h4*2-13H2,1H3;/q4*-1;+4
InChIKeyPYHGGVWISFYTJV-UHFFFAOYSA-N
XLogP14.63
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.66
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tetrakis(tridecan-1-olate);zirconium(4+) 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 tetrakis(tridecan-1-olate);zirconium(4+)?
The IUPAC name of tetrakis(tridecan-1-olate);zirconium(4+) (CID 90659500) is tetrakis(tridecan-1-olate);zirconium(4+).
What is the SMILES notation for tetrakis(tridecan-1-olate);zirconium(4+)?
The canonical SMILES for tetrakis(tridecan-1-olate);zirconium(4+) is CCCCCCCCCCCCC[O-].CCCCCCCCCCCCC[O-].CCCCCCCCCCCCC[O-].CCCCCCCCCCCCC[O-].[Zr+4].
What is the InChIKey of tetrakis(tridecan-1-olate);zirconium(4+)?
The InChIKey is PYHGGVWISFYTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H27O.Zr/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14;/h4*2-13H2,1H3;/q4*-1;+4.
What are the key properties of tetrakis(tridecan-1-olate);zirconium(4+)?
tetrakis(tridecan-1-olate);zirconium(4+) has a molecular weight of 888.66 g/mol, XLogP of 14.63, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(tridecan-1-olate);zirconium(4+) is sourced from PubChem (CID 90659500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).