iron(3+);tris(2,4,6-trinitrophenolate);hydrate

C18H8FeN9O22 — CID 173341190

IUPACiron(3+);tris(2,4,6-trinitrophenolate);hydrate
SMILESO.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[Fe+3]
InChIInChI=1S/3C6H3N3O7.Fe.H2O/c3*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;/h3*1-2,10H;;1H2/q;;;+3;/p-3
InChIKeyDWFAPDVOCZCKLK-UHFFFAOYSA-K
MW758.15 g/mol
LogP0.63
Rot. Bonds9

About iron(3+);tris(2,4,6-trinitrophenolate);hydrate

iron(3+);tris(2,4,6-trinitrophenolate);hydrate (PubChem CID 173341190) has the molecular formula C18H8FeN9O22 and a molecular weight of 758.15 g/mol. Its IUPAC name is iron(3+);tris(2,4,6-trinitrophenolate);hydrate.

Molecular Properties

Compound Nameiron(3+);tris(2,4,6-trinitrophenolate);hydrate
PubChem CID173341190
Molecular FormulaC18H8FeN9O22
Molecular Weight758.15 g/mol
Exact Mass757.91
IUPAC Nameiron(3+);tris(2,4,6-trinitrophenolate);hydrate
SMILESO.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[Fe+3]
InChIInChI=1S/3C6H3N3O7.Fe.H2O/c3*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;/h3*1-2,10H;;1H2/q;;;+3;/p-3
InChIKeyDWFAPDVOCZCKLK-UHFFFAOYSA-K
XLogP0.63
TPSA488.94 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.15
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate
CID 139198165
3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
CID 132764843
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
4-chloro-2,6-dinitrophenolate
CID 36690453
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-chloroethyl-bis(3-chloropropyl)azanium;2,4,6-trinitrophenolate
CID 145453338
thorium;2,4,6-trinitrophenol
CID 88723018
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(2,4,6-trinitrophenolate);hydrate?
The IUPAC name of iron(3+);tris(2,4,6-trinitrophenolate);hydrate (CID 173341190) is iron(3+);tris(2,4,6-trinitrophenolate);hydrate.
What is the SMILES notation for iron(3+);tris(2,4,6-trinitrophenolate);hydrate?
The canonical SMILES for iron(3+);tris(2,4,6-trinitrophenolate);hydrate is O.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.[Fe+3].
What is the InChIKey of iron(3+);tris(2,4,6-trinitrophenolate);hydrate?
The InChIKey is DWFAPDVOCZCKLK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H3N3O7.Fe.H2O/c3*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;/h3*1-2,10H;;1H2/q;;;+3;/p-3.
What are the key properties of iron(3+);tris(2,4,6-trinitrophenolate);hydrate?
iron(3+);tris(2,4,6-trinitrophenolate);hydrate has a molecular weight of 758.15 g/mol, XLogP of 0.63, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(2,4,6-trinitrophenolate);hydrate is sourced from PubChem (CID 173341190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).