tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+)

C21H21FeO6 — CID 175217418

IUPACtris(cyclohexa-2,4-diene-1-carboxylate);iron(3+)
SMILESO=C([O-])C1C=CC=CC1.O=C([O-])C1C=CC=CC1.O=C([O-])C1C=CC=CC1.[Fe+3]
InChIInChI=1S/3C7H8O2.Fe/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-4,6H,5H2,(H,8,9);/q;;;+3/p-3
InChIKeyQVDFEMLDYHYQQG-UHFFFAOYSA-K
MW425.24 g/mol
LogP-0.40
Rot. Bonds3

About tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+)

tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+) (PubChem CID 175217418) has the molecular formula C21H21FeO6 and a molecular weight of 425.24 g/mol. Its IUPAC name is tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+).

Molecular Properties

Compound Nametris(cyclohexa-2,4-diene-1-carboxylate);iron(3+)
PubChem CID175217418
Molecular FormulaC21H21FeO6
Molecular Weight425.24 g/mol
Exact Mass425.07
IUPAC Nametris(cyclohexa-2,4-diene-1-carboxylate);iron(3+)
SMILESO=C([O-])C1C=CC=CC1.O=C([O-])C1C=CC=CC1.O=C([O-])C1C=CC=CC1.[Fe+3]
InChIInChI=1S/3C7H8O2.Fe/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-4,6H,5H2,(H,8,9);/q;;;+3/p-3
InChIKeyQVDFEMLDYHYQQG-UHFFFAOYSA-K
XLogP-0.40
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+)?
The IUPAC name of tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+) (CID 175217418) is tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+).
What is the SMILES notation for tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+)?
The canonical SMILES for tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+) is O=C([O-])C1C=CC=CC1.O=C([O-])C1C=CC=CC1.O=C([O-])C1C=CC=CC1.[Fe+3].
What is the InChIKey of tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+)?
The InChIKey is QVDFEMLDYHYQQG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H8O2.Fe/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-4,6H,5H2,(H,8,9);/q;;;+3/p-3.
What are the key properties of tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+)?
tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+) has a molecular weight of 425.24 g/mol, XLogP of -0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+) is sourced from PubChem (CID 175217418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).