iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene)

C22H34Fe — CID 158407839

IUPACiron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene)
SMILESCCc1cc(CC)c(CC)[cH-]1.CCc1cc(CC)c(CC)[cH-]1.[Fe+2]
InChIInChI=1S/2C11H17.Fe/c2*1-4-9-7-10(5-2)11(6-3)8-9;/h2*7-8H,4-6H2,1-3H3;/q2*-1;+2
InChIKeyGYXQNGQYTDSHSF-UHFFFAOYSA-N
MW354.36 g/mol
LogP6.18
Rot. Bonds6

About iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene)

iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene) (PubChem CID 158407839) has the molecular formula C22H34Fe and a molecular weight of 354.36 g/mol. Its IUPAC name is iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene).

Molecular Properties

Compound Nameiron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene)
PubChem CID158407839
Molecular FormulaC22H34Fe
Molecular Weight354.36 g/mol
Exact Mass354.20
IUPAC Nameiron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene)
SMILESCCc1cc(CC)c(CC)[cH-]1.CCc1cc(CC)c(CC)[cH-]1.[Fe+2]
InChIInChI=1S/2C11H17.Fe/c2*1-4-9-7-10(5-2)11(6-3)8-9;/h2*7-8H,4-6H2,1-3H3;/q2*-1;+2
InChIKeyGYXQNGQYTDSHSF-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.36
LogP ≤ 56.18
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

dichloro(dimethylsilylidene)zirconium;bis(1,2,4-triethylcyclopenta-1,3-diene)
CID 154481190
2,4-diethyl-1H-inden-1-ide;hafnium;dichloride
CID 159398719
chromium(3+);2-ethyl-1H-inden-1-ide;dichloride
CID 160866038
bis(2-ethyl-1H-inden-1-ide);scandium(3+);chloride
CID 174370815
dichlorozirconium;2,4-diethyl-1H-inden-1-ide
CID 173263602
CID 87823696
CID 87823696
CID 173161362
CID 173161362
2-ethyl-4-methyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 174411637
CID 173162612
CID 173162612
carbanide;bis(2-ethyl-1H-inden-1-ide);propane;zirconium(3+);zirconium(4+)
CID 173263826
CID 175828995
CID 175828995
CID 172728352
CID 172728352

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene)?
The IUPAC name of iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene) (CID 158407839) is iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene).
What is the SMILES notation for iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene)?
The canonical SMILES for iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene) is CCc1cc(CC)c(CC)[cH-]1.CCc1cc(CC)c(CC)[cH-]1.[Fe+2].
What is the InChIKey of iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene)?
The InChIKey is GYXQNGQYTDSHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H17.Fe/c2*1-4-9-7-10(5-2)11(6-3)8-9;/h2*7-8H,4-6H2,1-3H3;/q2*-1;+2.
What are the key properties of iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene)?
iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene) has a molecular weight of 354.36 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(1,2,4-triethylcyclopenta-1,3-diene) is sourced from PubChem (CID 158407839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).