iron(3+);tris(tricosanoate)

C69H135FeO6 — CID 102117240

IUPACiron(3+);tris(tricosanoate)
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Fe+3]
InChIInChI=1S/3C23H46O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;/h3*2-22H2,1H3,(H,24,25);/q;;;+3/p-3
InChIKeyTXYGOOCAYPEANS-UHFFFAOYSA-K
MW1116.68 g/mol
LogP20.84
Rot. Bonds63

About iron(3+);tris(tricosanoate)

iron(3+);tris(tricosanoate) (PubChem CID 102117240) has the molecular formula C69H135FeO6 and a molecular weight of 1116.68 g/mol. Its IUPAC name is iron(3+);tris(tricosanoate).

Molecular Properties

Compound Nameiron(3+);tris(tricosanoate)
PubChem CID102117240
Molecular FormulaC69H135FeO6
Molecular Weight1116.68 g/mol
Exact Mass1115.96
IUPAC Nameiron(3+);tris(tricosanoate)
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Fe+3]
InChIInChI=1S/3C23H46O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;/h3*2-22H2,1H3,(H,24,25);/q;;;+3/p-3
InChIKeyTXYGOOCAYPEANS-UHFFFAOYSA-K
XLogP20.84
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds63
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.68
LogP ≤ 520.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

iron(3+);tris(tridecanoate)
CID 22072700
cobalt;iron(3+);tris(octadecanoate)
CID 173369159
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
decanoate;lanthanum(3+)
CID 21139452
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(tricosanoate)?
The IUPAC name of iron(3+);tris(tricosanoate) (CID 102117240) is iron(3+);tris(tricosanoate).
What is the SMILES notation for iron(3+);tris(tricosanoate)?
The canonical SMILES for iron(3+);tris(tricosanoate) is CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Fe+3].
What is the InChIKey of iron(3+);tris(tricosanoate)?
The InChIKey is TXYGOOCAYPEANS-UHFFFAOYSA-K. The full InChI is InChI=1S/3C23H46O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;/h3*2-22H2,1H3,(H,24,25);/q;;;+3/p-3.
What are the key properties of iron(3+);tris(tricosanoate)?
iron(3+);tris(tricosanoate) has a molecular weight of 1116.68 g/mol, XLogP of 20.84, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(tricosanoate) is sourced from PubChem (CID 102117240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).