butane;bis(cyclopenta-1,3-diene);iron(3+)

C14H19Fe — CID 139931160

IUPACbutane;bis(cyclopenta-1,3-diene);iron(3+)
SMILES[CH2-]CCC.[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.C4H9.Fe/c2*1-2-4-5-3-1;1-3-4-2;/h2*1-5H;1,3-4H2,2H3;/q3*-1;+3
InChIKeyWEDFDEPCTMHSNI-UHFFFAOYSA-N
MW243.15 g/mol
LogP4.43
Rot. Bonds1

About butane;bis(cyclopenta-1,3-diene);iron(3+)

butane;bis(cyclopenta-1,3-diene);iron(3+) (PubChem CID 139931160) has the molecular formula C14H19Fe and a molecular weight of 243.15 g/mol. Its IUPAC name is butane;bis(cyclopenta-1,3-diene);iron(3+).

Molecular Properties

Compound Namebutane;bis(cyclopenta-1,3-diene);iron(3+)
PubChem CID139931160
Molecular FormulaC14H19Fe
Molecular Weight243.15 g/mol
Exact Mass243.08
IUPAC Namebutane;bis(cyclopenta-1,3-diene);iron(3+)
SMILES[CH2-]CCC.[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.C4H9.Fe/c2*1-2-4-5-3-1;1-3-4-2;/h2*1-5H;1,3-4H2,2H3;/q3*-1;+3
InChIKeyWEDFDEPCTMHSNI-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 54.43
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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Related Compounds

butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride
CID 172820694
butane;cyclopenta-1,3-diene;titanium(3+);triiodide
CID 157113401
butane;chloromethane;cyclopenta-1,3-diene;zirconium(2+)
CID 159097758
bis(cyclopenta-1,3-diene);ethane;iron(4+)
CID 151124336
cyclopenta-1,3-diene;ethane;titanium(3+)
CID 154448215
cyclopenta-1,3-diene;ethane;ruthenium(2+)
CID 141259751
bis(cyclopenta-1,3-diene);ethane;titanium(4+)
CID 140973450
cobalt(2+);cyclopenta-1,3-diene;ethane
CID 140891740
carbanide;cyclopenta-1,3-diene;iron(3+)
CID 139939973
butane;carbanide;iron(3+)
CID 150229735
cyclopenta-1,3-diene;ethanol;titanium
CID 23263646
cyclopenta-1,3-diene;triethylphosphane;vanadium(2+);dichloride
CID 158115466

Frequently Asked Questions

What is the IUPAC name of butane;bis(cyclopenta-1,3-diene);iron(3+)?
The IUPAC name of butane;bis(cyclopenta-1,3-diene);iron(3+) (CID 139931160) is butane;bis(cyclopenta-1,3-diene);iron(3+).
What is the SMILES notation for butane;bis(cyclopenta-1,3-diene);iron(3+)?
The canonical SMILES for butane;bis(cyclopenta-1,3-diene);iron(3+) is [CH2-]CCC.[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of butane;bis(cyclopenta-1,3-diene);iron(3+)?
The InChIKey is WEDFDEPCTMHSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.C4H9.Fe/c2*1-2-4-5-3-1;1-3-4-2;/h2*1-5H;1,3-4H2,2H3;/q3*-1;+3.
What are the key properties of butane;bis(cyclopenta-1,3-diene);iron(3+)?
butane;bis(cyclopenta-1,3-diene);iron(3+) has a molecular weight of 243.15 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(cyclopenta-1,3-diene);iron(3+) is sourced from PubChem (CID 139931160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).