Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate

C₅₆H₃₆FeN₆O₁₇ — CID 139061391

About Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate

Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate (PubChem CID 139061391) has the molecular formula C₅₆H₃₆FeN₆O₁₇ and a molecular weight of 1120.77 g/mol. Its IUPAC name is iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate.

Molecular Properties

• Compound Name: Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
• PubChem CID: 139061391
• Molecular Formula: C₅₆H₃₆FeN₆O₁₇
• Molecular Weight: 1120.77 g/mol
• Exact Mass: 1120.15
• IUPAC Name: iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
• SMILES: O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/3C12H8N2.2C10H6O8.Fe.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h3*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;1H2/q;;;;;+2;/p-2
• InChIKey: SEDOTSXSVLNENG-UHFFFAOYSA-L
• XLogP: 5.81
• TPSA: 412.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1120.77
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?

The IUPAC name of Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate (CID 139061391) is iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate.

What is the SMILES notation for Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?

The canonical SMILES for Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate is O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?

The InChIKey is SEDOTSXSVLNENG-UHFFFAOYSA-L. The full InChI is InChI=1S/3C12H8N2.2C10H6O8.Fe.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;;/h3*1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;1H2/q;;;;;+2;/p-2.

What are the key properties of Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate?

Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate has a molecular weight of 1120.77 g/mol, XLogP of 5.81, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Iron(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate is sourced from PubChem (CID 139061391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139061391 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.