tris(2-ethenylbenzoate);iron(3+)

C27H21FeO6 — CID 18680456

IUPACtris(2-ethenylbenzoate);iron(3+)
SMILESC=Cc1ccccc1C(=O)[O-].C=Cc1ccccc1C(=O)[O-].C=Cc1ccccc1C(=O)[O-].[Fe+3]
InChIInChI=1S/3C9H8O2.Fe/c3*1-2-7-5-3-4-6-8(7)9(10)11;/h3*2-6H,1H2,(H,10,11);/q;;;+3/p-3
InChIKeyHCHFLALNHOXVFV-UHFFFAOYSA-K
MW497.30 g/mol
LogP2.08
Rot. Bonds6

About tris(2-ethenylbenzoate);iron(3+)

tris(2-ethenylbenzoate);iron(3+) (PubChem CID 18680456) has the molecular formula C27H21FeO6 and a molecular weight of 497.30 g/mol. Its IUPAC name is tris(2-ethenylbenzoate);iron(3+).

Molecular Properties

Compound Nametris(2-ethenylbenzoate);iron(3+)
PubChem CID18680456
Molecular FormulaC27H21FeO6
Molecular Weight497.30 g/mol
Exact Mass497.07
IUPAC Nametris(2-ethenylbenzoate);iron(3+)
SMILESC=Cc1ccccc1C(=O)[O-].C=Cc1ccccc1C(=O)[O-].C=Cc1ccccc1C(=O)[O-].[Fe+3]
InChIInChI=1S/3C9H8O2.Fe/c3*1-2-7-5-3-4-6-8(7)9(10)11;/h3*2-6H,1H2,(H,10,11);/q;;;+3/p-3
InChIKeyHCHFLALNHOXVFV-UHFFFAOYSA-K
XLogP2.08
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tris(2-ethenylbenzoate);iron(3+)?
The IUPAC name of tris(2-ethenylbenzoate);iron(3+) (CID 18680456) is tris(2-ethenylbenzoate);iron(3+).
What is the SMILES notation for tris(2-ethenylbenzoate);iron(3+)?
The canonical SMILES for tris(2-ethenylbenzoate);iron(3+) is C=Cc1ccccc1C(=O)[O-].C=Cc1ccccc1C(=O)[O-].C=Cc1ccccc1C(=O)[O-].[Fe+3].
What is the InChIKey of tris(2-ethenylbenzoate);iron(3+)?
The InChIKey is HCHFLALNHOXVFV-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H8O2.Fe/c3*1-2-7-5-3-4-6-8(7)9(10)11;/h3*2-6H,1H2,(H,10,11);/q;;;+3/p-3.
What are the key properties of tris(2-ethenylbenzoate);iron(3+)?
tris(2-ethenylbenzoate);iron(3+) has a molecular weight of 497.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethenylbenzoate);iron(3+) is sourced from PubChem (CID 18680456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).