cyclopentylbenzene;iron

C22H28Fe — CID 158512704

IUPACcyclopentylbenzene;iron
SMILES[Fe].c1ccc(C2CCCC2)cc1.c1ccc(C2CCCC2)cc1
InChIInChI=1S/2C11H14.Fe/c2*1-2-6-10(7-3-1)11-8-4-5-9-11;/h2*1-3,6-7,11H,4-5,8-9H2;
InChIKeyWPHJNEKIJISPOJ-UHFFFAOYSA-N
MW348.31 g/mol
LogP6.69
Rot. Bonds2

About cyclopentylbenzene;iron

cyclopentylbenzene;iron (PubChem CID 158512704) has the molecular formula C22H28Fe and a molecular weight of 348.31 g/mol. Its IUPAC name is cyclopentylbenzene;iron.

Molecular Properties

Compound Namecyclopentylbenzene;iron
PubChem CID158512704
Molecular FormulaC22H28Fe
Molecular Weight348.31 g/mol
Exact Mass348.15
IUPAC Namecyclopentylbenzene;iron
SMILES[Fe].c1ccc(C2CCCC2)cc1.c1ccc(C2CCCC2)cc1
InChIInChI=1S/2C11H14.Fe/c2*1-2-6-10(7-3-1)11-8-4-5-9-11;/h2*1-3,6-7,11H,4-5,8-9H2;
InChIKeyWPHJNEKIJISPOJ-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 159076923
CID 159076923
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CID 86167768

Frequently Asked Questions

What is the IUPAC name of cyclopentylbenzene;iron?
The IUPAC name of cyclopentylbenzene;iron (CID 158512704) is cyclopentylbenzene;iron.
What is the SMILES notation for cyclopentylbenzene;iron?
The canonical SMILES for cyclopentylbenzene;iron is [Fe].c1ccc(C2CCCC2)cc1.c1ccc(C2CCCC2)cc1.
What is the InChIKey of cyclopentylbenzene;iron?
The InChIKey is WPHJNEKIJISPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14.Fe/c2*1-2-6-10(7-3-1)11-8-4-5-9-11;/h2*1-3,6-7,11H,4-5,8-9H2;.
What are the key properties of cyclopentylbenzene;iron?
cyclopentylbenzene;iron has a molecular weight of 348.31 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylbenzene;iron is sourced from PubChem (CID 158512704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).