dibenzylideneiron

C14H12Fe — CID 175416558

IUPACdibenzylideneiron
SMILESC(=[Fe]=Cc1ccccc1)c1ccccc1
InChIInChI=1S/2C7H6.Fe/c2*1-7-5-3-2-4-6-7;/h2*1-6H;
InChIKeyPSMHEVIURRVFFE-UHFFFAOYSA-N
MW236.10 g/mol
LogP2.77
Rot. Bonds2

About dibenzylideneiron

dibenzylideneiron (PubChem CID 175416558) has the molecular formula C14H12Fe and a molecular weight of 236.10 g/mol. Its IUPAC name is dibenzylideneiron.

Molecular Properties

Compound Namedibenzylideneiron
PubChem CID175416558
Molecular FormulaC14H12Fe
Molecular Weight236.10 g/mol
Exact Mass236.03
IUPAC Namedibenzylideneiron
SMILESC(=[Fe]=Cc1ccccc1)c1ccccc1
InChIInChI=1S/2C7H6.Fe/c2*1-7-5-3-2-4-6-7;/h2*1-6H;
InChIKeyPSMHEVIURRVFFE-UHFFFAOYSA-N
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzylideneiron?
The IUPAC name of dibenzylideneiron (CID 175416558) is dibenzylideneiron.
What is the SMILES notation for dibenzylideneiron?
The canonical SMILES for dibenzylideneiron is C(=[Fe]=Cc1ccccc1)c1ccccc1.
What is the InChIKey of dibenzylideneiron?
The InChIKey is PSMHEVIURRVFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6.Fe/c2*1-7-5-3-2-4-6-7;/h2*1-6H;.
What are the key properties of dibenzylideneiron?
dibenzylideneiron has a molecular weight of 236.10 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzylideneiron is sourced from PubChem (CID 175416558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).