tris(2-aminoterephthalic acid);iron

C24H21Fe2N3O12 — CID 146020005

IUPACtris(2-aminoterephthalic acid);iron
SMILESNc1cc(C(=O)O)ccc1C(=O)O.Nc1cc(C(=O)O)ccc1C(=O)O.Nc1cc(C(=O)O)ccc1C(=O)O.[Fe].[Fe]
InChIInChI=1S/3C8H7NO4.2Fe/c3*9-6-3-4(7(10)11)1-2-5(6)8(12)13;;/h3*1-3H,9H2,(H,10,11)(H,12,13);;
InChIKeyDLUYSSGZCZKPJY-UHFFFAOYSA-N
MW655.13 g/mol
LogP1.99
Rot. Bonds6

About tris(2-aminoterephthalic acid);iron

tris(2-aminoterephthalic acid);iron (PubChem CID 146020005) has the molecular formula C24H21Fe2N3O12 and a molecular weight of 655.13 g/mol. Its IUPAC name is tris(2-aminoterephthalic acid);iron.

Molecular Properties

Compound Nametris(2-aminoterephthalic acid);iron
PubChem CID146020005
Molecular FormulaC24H21Fe2N3O12
Molecular Weight655.13 g/mol
Exact Mass654.98
IUPAC Nametris(2-aminoterephthalic acid);iron
SMILESNc1cc(C(=O)O)ccc1C(=O)O.Nc1cc(C(=O)O)ccc1C(=O)O.Nc1cc(C(=O)O)ccc1C(=O)O.[Fe].[Fe]
InChIInChI=1S/3C8H7NO4.2Fe/c3*9-6-3-4(7(10)11)1-2-5(6)8(12)13;;/h3*1-3H,9H2,(H,10,11)(H,12,13);;
InChIKeyDLUYSSGZCZKPJY-UHFFFAOYSA-N
XLogP1.99
TPSA301.86 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.13
LogP ≤ 51.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-aminobenzenesulfonic acid;2-aminoterephthalic acid
CID 175797822
2-amino-4-ethanethioylbenzoic acid
CID 174647999
2-amino-4-propanoylbenzoic acid
CID 119001727
3-amino-4-hydroxybenzoic acid
CID 161134080
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
cesium 3-amino-4-carboxyphenolate
CID 23698247
2-dihydroxyphosphanylterephthalic acid
CID 150017662
2-(2-aminobenzoyl)terephthalic acid
CID 139660056
2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 167162361
4-aminobenzoic acid;4-aminophthalic acid
CID 69300442
2-(2-amino-4-carboxyphenyl)sulfanyl-4-methylbenzoic acid
CID 118368452

Frequently Asked Questions

What is the IUPAC name of tris(2-aminoterephthalic acid);iron?
The IUPAC name of tris(2-aminoterephthalic acid);iron (CID 146020005) is tris(2-aminoterephthalic acid);iron.
What is the SMILES notation for tris(2-aminoterephthalic acid);iron?
The canonical SMILES for tris(2-aminoterephthalic acid);iron is Nc1cc(C(=O)O)ccc1C(=O)O.Nc1cc(C(=O)O)ccc1C(=O)O.Nc1cc(C(=O)O)ccc1C(=O)O.[Fe].[Fe].
What is the InChIKey of tris(2-aminoterephthalic acid);iron?
The InChIKey is DLUYSSGZCZKPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H7NO4.2Fe/c3*9-6-3-4(7(10)11)1-2-5(6)8(12)13;;/h3*1-3H,9H2,(H,10,11)(H,12,13);;.
What are the key properties of tris(2-aminoterephthalic acid);iron?
tris(2-aminoterephthalic acid);iron has a molecular weight of 655.13 g/mol, XLogP of 1.99, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-aminoterephthalic acid);iron is sourced from PubChem (CID 146020005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).