benzene;zirconium(4+)

C24H20Zr — CID 18688134

IUPACbenzene;zirconium(4+)
SMILES[Zr+4].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/4C6H5.Zr/c4*1-2-4-6-5-3-1;/h4*1-5H;/q4*-1;+4
InChIKeyUCWWOWMAKFVITM-UHFFFAOYSA-N
MW399.65 g/mol
LogP5.94
Rot. Bonds

About benzene;zirconium(4+)

benzene;zirconium(4+) (PubChem CID 18688134) has the molecular formula C24H20Zr and a molecular weight of 399.65 g/mol. Its IUPAC name is benzene;zirconium(4+).

Molecular Properties

Compound Namebenzene;zirconium(4+)
PubChem CID18688134
Molecular FormulaC24H20Zr
Molecular Weight399.65 g/mol
Exact Mass398.06
IUPAC Namebenzene;zirconium(4+)
SMILES[Zr+4].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/4C6H5.Zr/c4*1-2-4-6-5-3-1;/h4*1-5H;/q4*-1;+4
InChIKeyUCWWOWMAKFVITM-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.65
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 benzene;zirconium(4+)?
The IUPAC name of benzene;zirconium(4+) (CID 18688134) is benzene;zirconium(4+).
What is the SMILES notation for benzene;zirconium(4+)?
The canonical SMILES for benzene;zirconium(4+) is [Zr+4].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;zirconium(4+)?
The InChIKey is UCWWOWMAKFVITM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H5.Zr/c4*1-2-4-6-5-3-1;/h4*1-5H;/q4*-1;+4.
What are the key properties of benzene;zirconium(4+)?
benzene;zirconium(4+) has a molecular weight of 399.65 g/mol, XLogP of 5.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;zirconium(4+) is sourced from PubChem (CID 18688134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).