1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane

C20H30Fe-6 — CID 173240726

IUPAC1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane
SMILESCC[c-]1[cH-][cH-][c-](CC)[c-]1CC.CCc1ccc[c-]1CC.[Fe]
InChIInChI=1S/C11H17.C9H13.Fe/c1-4-9-7-8-10(5-2)11(9)6-3;1-3-8-6-5-7-9(8)4-2;/h7-8H,4-6H2,1-3H3;5-7H,3-4H2,1-2H3;/q-5;-1;
InChIKeyMXVGYPRQJOYVGY-UHFFFAOYSA-N
MW326.31 g/mol
LogP5.62
Rot. Bonds5

About 1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane

1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane (PubChem CID 173240726) has the molecular formula C20H30Fe-6 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane.

Molecular Properties

Compound Name1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane
PubChem CID173240726
Molecular FormulaC20H30Fe-6
Molecular Weight326.31 g/mol
Exact Mass326.17
IUPAC Name1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane
SMILESCC[c-]1[cH-][cH-][c-](CC)[c-]1CC.CCc1ccc[c-]1CC.[Fe]
InChIInChI=1S/C11H17.C9H13.Fe/c1-4-9-7-8-10(5-2)11(9)6-3;1-3-8-6-5-7-9(8)4-2;/h7-8H,4-6H2,1-3H3;5-7H,3-4H2,1-2H3;/q-5;-1;
InChIKeyMXVGYPRQJOYVGY-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.31
LogP ≤ 55.62
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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Related Compounds

cyclopentane;1,5-diethylcyclopenta-1,3-diene;manganese
CID 175107050
5-ethyl-1-methylcyclopenta-1,3-diene;iron;methylcyclopentane
CID 173240986
cyclopentane;(5-ethylcyclopenta-1,3-dien-1-yl)-diphenylphosphane;iron
CID 88769962
cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron
CID 173322079
cyclopentane;1-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-yl]-N,N-dimethylmethanamine;iron
CID 87285163
cyclopenta-1,3-diene;iron(2+);(2-propylcyclopenta-2,4-dien-1-yl)methanol
CID 146026361
cyclopentane;1,5-dihexylcyclopenta-1,3-diene;iron
CID 173056293
CID 172829400
CID 172829400
cyclopentane;iron;1,2,5-triethylcyclopenta-1,3-diene
CID 173320341
cyclopenta-1,3-diene;iron(2+);1,2,5-triethylcyclopenta-1,3-diene
CID 162248529
CID 172861353
CID 172861353
1-butyl-5-decylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 153281106

Frequently Asked Questions

What is the IUPAC name of 1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane?
The IUPAC name of 1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane (CID 173240726) is 1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane.
What is the SMILES notation for 1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane?
The canonical SMILES for 1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane is CC[c-]1[cH-][cH-][c-](CC)[c-]1CC.CCc1ccc[c-]1CC.[Fe].
What is the InChIKey of 1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane?
The InChIKey is MXVGYPRQJOYVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17.C9H13.Fe/c1-4-9-7-8-10(5-2)11(9)6-3;1-3-8-6-5-7-9(8)4-2;/h7-8H,4-6H2,1-3H3;5-7H,3-4H2,1-2H3;/q-5;-1;.
What are the key properties of 1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane?
1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane has a molecular weight of 326.31 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethylcyclopenta-1,3-diene;iron;1,2,3-triethylcyclopentane is sourced from PubChem (CID 173240726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).