bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)

C36H36Fe2O12 — CID 160653230

IUPACbis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)
SMILESCc1c(C)c(C(=O)[O-])c(C)c(C)c1C(=O)[O-].Cc1c(C)c(C(=O)[O-])c(C)c(C)c1C(=O)[O-].Cc1c(C)c(C(=O)[O-])c(C)c(C)c1C(=O)[O-].[Fe+3].[Fe+3]
InChIInChI=1S/3C12H14O4.2Fe/c3*1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14;;/h3*1-4H3,(H,13,14)(H,15,16);;/q;;;2*+3/p-6
InChIKeyRKRRNHCZXCORTI-UHFFFAOYSA-H
MW772.36 g/mol
LogP-1.06
Rot. Bonds6

About bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)

bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate) (PubChem CID 160653230) has the molecular formula C36H36Fe2O12 and a molecular weight of 772.36 g/mol. Its IUPAC name is bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate).

Molecular Properties

Compound Namebis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)
PubChem CID160653230
Molecular FormulaC36H36Fe2O12
Molecular Weight772.36 g/mol
Exact Mass772.09
IUPAC Namebis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)
SMILESCc1c(C)c(C(=O)[O-])c(C)c(C)c1C(=O)[O-].Cc1c(C)c(C(=O)[O-])c(C)c(C)c1C(=O)[O-].Cc1c(C)c(C(=O)[O-])c(C)c(C)c1C(=O)[O-].[Fe+3].[Fe+3]
InChIInChI=1S/3C12H14O4.2Fe/c3*1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14;;/h3*1-4H3,(H,13,14)(H,15,16);;/q;;;2*+3/p-6
InChIKeyRKRRNHCZXCORTI-UHFFFAOYSA-H
XLogP-1.06
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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2,3,5,6-tetraiodoterephthalate
CID 18993874
2,6-difluoro-4-methylbenzoate
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sodium;4,6-dimethylpyrimidine-5-carboxylate;ethane
CID 144874588
calcium 3,4,5,6-tetrachlorophthalate
CID 22119341
2,3,4,5,6-pentaiodobenzoate
CID 140821752
hexapotassium;2,3,4,5,6-pentakis(carboxylatoformyl)benzoate
CID 173436276
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CID 4239577
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CID 21150477

Frequently Asked Questions

What is the IUPAC name of bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)?
The IUPAC name of bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate) (CID 160653230) is bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate).
What is the SMILES notation for bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)?
The canonical SMILES for bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate) is Cc1c(C)c(C(=O)[O-])c(C)c(C)c1C(=O)[O-].Cc1c(C)c(C(=O)[O-])c(C)c(C)c1C(=O)[O-].Cc1c(C)c(C(=O)[O-])c(C)c(C)c1C(=O)[O-].[Fe+3].[Fe+3].
What is the InChIKey of bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)?
The InChIKey is RKRRNHCZXCORTI-UHFFFAOYSA-H. The full InChI is InChI=1S/3C12H14O4.2Fe/c3*1-5-6(2)10(12(15)16)8(4)7(3)9(5)11(13)14;;/h3*1-4H3,(H,13,14)(H,15,16);;/q;;;2*+3/p-6.
What are the key properties of bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate)?
bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate) has a molecular weight of 772.36 g/mol, XLogP of -1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(3+));tris(2,3,5,6-tetramethylterephthalate) is sourced from PubChem (CID 160653230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).