benzoic acid;zirconium

C28H24O8Zr — CID 173089080

IUPACbenzoic acid;zirconium
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Zr]
InChIInChI=1S/4C7H6O2.Zr/c4*8-7(9)6-4-2-1-3-5-6;/h4*1-5H,(H,8,9);
InChIKeyNMQFILSKHZNAQP-UHFFFAOYSA-N
MW579.72 g/mol
LogP5.54
Rot. Bonds4

About benzoic acid;zirconium

benzoic acid;zirconium (PubChem CID 173089080) has the molecular formula C28H24O8Zr and a molecular weight of 579.72 g/mol. Its IUPAC name is benzoic acid;zirconium.

Molecular Properties

Compound Namebenzoic acid;zirconium
PubChem CID173089080
Molecular FormulaC28H24O8Zr
Molecular Weight579.72 g/mol
Exact Mass578.05
IUPAC Namebenzoic acid;zirconium
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Zr]
InChIInChI=1S/4C7H6O2.Zr/c4*8-7(9)6-4-2-1-3-5-6;/h4*1-5H,(H,8,9);
InChIKeyNMQFILSKHZNAQP-UHFFFAOYSA-N
XLogP5.54
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;zirconium?
The IUPAC name of benzoic acid;zirconium (CID 173089080) is benzoic acid;zirconium.
What is the SMILES notation for benzoic acid;zirconium?
The canonical SMILES for benzoic acid;zirconium is O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Zr].
What is the InChIKey of benzoic acid;zirconium?
The InChIKey is NMQFILSKHZNAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H6O2.Zr/c4*8-7(9)6-4-2-1-3-5-6;/h4*1-5H,(H,8,9);.
What are the key properties of benzoic acid;zirconium?
benzoic acid;zirconium has a molecular weight of 579.72 g/mol, XLogP of 5.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;zirconium is sourced from PubChem (CID 173089080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).