iron;2H-1,7-phenanthrolin-2-ide

C12H7FeN2- — CID 175242375

IUPACiron;2H-1,7-phenanthrolin-2-ide
SMILES[Fe].[c-]1ccc2ccc3ncccc3c2n1
InChIInChI=1S/C12H7N2.Fe/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;/h1-7H;/q-1;
InChIKeyPPUBPVFDHXIUJC-UHFFFAOYSA-N
MW235.05 g/mol
LogP2.58
Rot. Bonds

About iron;2H-1,7-phenanthrolin-2-ide

iron;2H-1,7-phenanthrolin-2-ide (PubChem CID 175242375) has the molecular formula C12H7FeN2- and a molecular weight of 235.05 g/mol. Its IUPAC name is iron;2H-1,7-phenanthrolin-2-ide.

Molecular Properties

Compound Nameiron;2H-1,7-phenanthrolin-2-ide
PubChem CID175242375
Molecular FormulaC12H7FeN2-
Molecular Weight235.05 g/mol
Exact Mass235.00
IUPAC Nameiron;2H-1,7-phenanthrolin-2-ide
SMILES[Fe].[c-]1ccc2ccc3ncccc3c2n1
InChIInChI=1S/C12H7N2.Fe/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;/h1-7H;/q-1;
InChIKeyPPUBPVFDHXIUJC-UHFFFAOYSA-N
XLogP2.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;2H-1,7-phenanthrolin-2-ide?
The IUPAC name of iron;2H-1,7-phenanthrolin-2-ide (CID 175242375) is iron;2H-1,7-phenanthrolin-2-ide.
What is the SMILES notation for iron;2H-1,7-phenanthrolin-2-ide?
The canonical SMILES for iron;2H-1,7-phenanthrolin-2-ide is [Fe].[c-]1ccc2ccc3ncccc3c2n1.
What is the InChIKey of iron;2H-1,7-phenanthrolin-2-ide?
The InChIKey is PPUBPVFDHXIUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N2.Fe/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;/h1-7H;/q-1;.
What are the key properties of iron;2H-1,7-phenanthrolin-2-ide?
iron;2H-1,7-phenanthrolin-2-ide has a molecular weight of 235.05 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2H-1,7-phenanthrolin-2-ide is sourced from PubChem (CID 175242375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).