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

C14H19Fe — CID 19900891

IUPACbutane;bis(cyclopenta-1,3-diene);iron(3+)
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]CCC.[Fe+3]
InChIInChI=1S/2C5H5.C4H9.Fe/c2*1-2-4-5-3-1;1-3-4-2;/h2*1-3H,4H2;1,3-4H2,2H3;/q3*-1;+3
InChIKeyDQQIQBDRVLBJBG-UHFFFAOYSA-N
MW243.15 g/mol
LogP4.23
Rot. Bonds1

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

butane;bis(cyclopenta-1,3-diene);iron(3+) (PubChem CID 19900891) 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 CID19900891
Molecular FormulaC14H19Fe
Molecular Weight243.15 g/mol
Exact Mass243.08
IUPAC Namebutane;bis(cyclopenta-1,3-diene);iron(3+)
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]CCC.[Fe+3]
InChIInChI=1S/2C5H5.C4H9.Fe/c2*1-2-4-5-3-1;1-3-4-2;/h2*1-3H,4H2;1,3-4H2,2H3;/q3*-1;+3
InChIKeyDQQIQBDRVLBJBG-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
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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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 19900891) 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 [C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]CCC.[Fe+3].
What is the InChIKey of butane;bis(cyclopenta-1,3-diene);iron(3+)?
The InChIKey is DQQIQBDRVLBJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.C4H9.Fe/c2*1-2-4-5-3-1;1-3-4-2;/h2*1-3H,4H2;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 4.23, 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 19900891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).