bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+)

C26H26Fe — CID 173448913

IUPACbis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+)
SMILESCC(C1=CC=[C-]C1)c1ccccc1.CC(C1=CC=[C-]C1)c1ccccc1.[Fe+2]
InChIInChI=1S/2C13H13.Fe/c2*1-11(13-9-5-6-10-13)12-7-3-2-4-8-12;/h2*2-5,7-9,11H,10H2,1H3;/q2*-1;+2
InChIKeyJYUVBGOKRCJDQI-UHFFFAOYSA-N
MW394.34 g/mol
LogP6.96
Rot. Bonds4

About bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+)

bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+) (PubChem CID 173448913) has the molecular formula C26H26Fe and a molecular weight of 394.34 g/mol. Its IUPAC name is bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+).

Molecular Properties

Compound Namebis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+)
PubChem CID173448913
Molecular FormulaC26H26Fe
Molecular Weight394.34 g/mol
Exact Mass394.14
IUPAC Namebis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+)
SMILESCC(C1=CC=[C-]C1)c1ccccc1.CC(C1=CC=[C-]C1)c1ccccc1.[Fe+2]
InChIInChI=1S/2C13H13.Fe/c2*1-11(13-9-5-6-10-13)12-7-3-2-4-8-12;/h2*2-5,7-9,11H,10H2,1H3;/q2*-1;+2
InChIKeyJYUVBGOKRCJDQI-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 56.96
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 bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+)?
The IUPAC name of bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+) (CID 173448913) is bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+).
What is the SMILES notation for bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+)?
The canonical SMILES for bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+) is CC(C1=CC=[C-]C1)c1ccccc1.CC(C1=CC=[C-]C1)c1ccccc1.[Fe+2].
What is the InChIKey of bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+)?
The InChIKey is JYUVBGOKRCJDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13.Fe/c2*1-11(13-9-5-6-10-13)12-7-3-2-4-8-12;/h2*2-5,7-9,11H,10H2,1H3;/q2*-1;+2.
What are the key properties of bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+)?
bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+) has a molecular weight of 394.34 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclopenta-1,3-dien-1-ylethylbenzene);iron(2+) is sourced from PubChem (CID 173448913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).