iron(2+);bis(1-methylcyclopenta-1,3-diene)

C12H14Fe — CID 517423

IUPACiron(2+);bis(1-methylcyclopenta-1,3-diene)
SMILESCc1ccc[cH-]1.Cc1ccc[cH-]1.[Fe+2]
InChIInChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2
InChIKeyYTOVAWUSMUMHIM-UHFFFAOYSA-N
MW214.09 g/mol
LogP3.43
Rot. Bonds

About iron(2+);bis(1-methylcyclopenta-1,3-diene)

iron(2+);bis(1-methylcyclopenta-1,3-diene) (PubChem CID 517423) has the molecular formula C12H14Fe and a molecular weight of 214.09 g/mol. Its IUPAC name is iron(2+);bis(1-methylcyclopenta-1,3-diene).

Molecular Properties

Compound Nameiron(2+);bis(1-methylcyclopenta-1,3-diene)
PubChem CID517423
Molecular FormulaC12H14Fe
Molecular Weight214.09 g/mol
Exact Mass214.04
IUPAC Nameiron(2+);bis(1-methylcyclopenta-1,3-diene)
SMILESCc1ccc[cH-]1.Cc1ccc[cH-]1.[Fe+2]
InChIInChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2
InChIKeyYTOVAWUSMUMHIM-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(1-methylcyclopenta-1,3-diene)?
The IUPAC name of iron(2+);bis(1-methylcyclopenta-1,3-diene) (CID 517423) is iron(2+);bis(1-methylcyclopenta-1,3-diene).
What is the SMILES notation for iron(2+);bis(1-methylcyclopenta-1,3-diene)?
The canonical SMILES for iron(2+);bis(1-methylcyclopenta-1,3-diene) is Cc1ccc[cH-]1.Cc1ccc[cH-]1.[Fe+2].
What is the InChIKey of iron(2+);bis(1-methylcyclopenta-1,3-diene)?
The InChIKey is YTOVAWUSMUMHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;/q2*-1;+2.
What are the key properties of iron(2+);bis(1-methylcyclopenta-1,3-diene)?
iron(2+);bis(1-methylcyclopenta-1,3-diene) has a molecular weight of 214.09 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(1-methylcyclopenta-1,3-diene) is sourced from PubChem (CID 517423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).