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

C14H14Fe2O4 — CID 174994581

IUPACbis(cyclopenta-1,3-diene);bis(iron(3+));methanone
SMILES[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Fe+3].[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.4CHO.2Fe/c2*1-2-4-5-3-1;4*1-2;;/h2*1-5H;4*1H;;/q6*-1;2*+3
InChIKeyPFDNPSRLOKIEER-UHFFFAOYSA-N
MW357.95 g/mol
LogP1.71
Rot. Bonds

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

bis(cyclopenta-1,3-diene);bis(iron(3+));methanone (PubChem CID 174994581) has the molecular formula C14H14Fe2O4 and a molecular weight of 357.95 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(iron(3+));methanone.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(iron(3+));methanone
PubChem CID174994581
Molecular FormulaC14H14Fe2O4
Molecular Weight357.95 g/mol
Exact Mass357.96
IUPAC Namebis(cyclopenta-1,3-diene);bis(iron(3+));methanone
SMILES[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Fe+3].[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.4CHO.2Fe/c2*1-2-4-5-3-1;4*1-2;;/h2*1-5H;4*1H;;/q6*-1;2*+3
InChIKeyPFDNPSRLOKIEER-UHFFFAOYSA-N
XLogP1.71
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.95
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(cyclopenta-1,3-diene);iron(4+);methanone
CID 174626871
carbanide;cyclopenta-1,3-diene;iron(3+)
CID 139939973
carbon monoxide;bis(cyclopenta-1,3-diene);bis(iron(2+));methanone
CID 44630214
cyclopenta-1,3-diene;ethane;hydride;methanone;tungsten
CID 175527231
bis(cyclopenta-1,3-diene);uranium(2+)
CID 154419061
cobalt;cyclopenta-1,3-diene
CID 25199992
bis(cyclopenta-1,3-diene);gold
CID 140990202
bis(cyclopenta-1,3-diene);nickel
CID 25199994
bis(cyclopenta-1,3-diene);hydroxymethanone;iron(3+)
CID 154418619
bis(cyclopenta-1,3-diene);iron(2+);palladium(2+)
CID 175701268
tetrakis(cyclopenta-1,3-diene);zirconium;zirconium(4+)
CID 161107864
carbanide;cyclopenta-1,3-diene;platinum(4+)
CID 24941969

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(iron(3+));methanone?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(iron(3+));methanone (CID 174994581) is bis(cyclopenta-1,3-diene);bis(iron(3+));methanone.
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(iron(3+));methanone?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(iron(3+));methanone is [CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Fe+3].[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(iron(3+));methanone?
The InChIKey is PFDNPSRLOKIEER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.4CHO.2Fe/c2*1-2-4-5-3-1;4*1-2;;/h2*1-5H;4*1H;;/q6*-1;2*+3.
What are the key properties of bis(cyclopenta-1,3-diene);bis(iron(3+));methanone?
bis(cyclopenta-1,3-diene);bis(iron(3+));methanone has a molecular weight of 357.95 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(iron(3+));methanone is sourced from PubChem (CID 174994581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).