2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate

C28H23FeN4O10 — CID 139072170

About 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate

2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate (PubChem CID 139072170) has the molecular formula C28H23FeN4O10 and a molecular weight of 631.36 g/mol. Its IUPAC name is 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate.

Molecular Properties

• Compound Name: 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate
• PubChem CID: 139072170
• Molecular Formula: C28H23FeN4O10
• Molecular Weight: 631.36 g/mol
• Exact Mass: 631.08
• IUPAC Name: 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate
• SMILES: Cc1ccc2ccc3ccc(C)[nH+]c3c2n1.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3]
• InChI: InChI=1S/C14H12N2.2C7H5NO4.Fe.2H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;/h3-8H,1-2H3;2*1-3H,(H,9,10)(H,11,12);;2*1H2/q;;;+3;;/p-3
• InChIKey: TWLJMXFOPMLKCP-UHFFFAOYSA-K
• XLogP: -3.22
• TPSA: 276.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.36
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate?

The IUPAC name of 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate (CID 139072170) is 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate.

What is the SMILES notation for 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate?

The canonical SMILES for 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate is Cc1ccc2ccc3ccc(C)[nH+]c3c2n1.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].

What is the InChIKey of 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate?

The InChIKey is TWLJMXFOPMLKCP-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H12N2.2C7H5NO4.Fe.2H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;/h3-8H,1-2H3;2*1-3H,(H,9,10)(H,11,12);;2*1H2/q;;;+3;;/p-3.

What are the key properties of 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate?

2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate has a molecular weight of 631.36 g/mol, XLogP of -3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-dimethyl-1,10-phenanthrolin-10-ium;iron(3+);bis(pyridine-2,6-dicarboxylate);dihydrate is sourced from PubChem (CID 139072170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).