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

C16H22Fe — CID 18764057

IUPACiron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene)
SMILESCC1=[C-]CC(C)=C1C.CC1=[C-]CC(C)=C1C.[Fe+2]
InChIInChI=1S/2C8H11.Fe/c2*1-6-4-5-7(2)8(6)3;/h2*4H2,1-3H3;/q2*-1;+2
InChIKeyFVPHQOMFPOJIBJ-UHFFFAOYSA-N
MW270.20 g/mol
LogP4.95
Rot. Bonds

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

iron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene) (PubChem CID 18764057) has the molecular formula C16H22Fe and a molecular weight of 270.20 g/mol. Its IUPAC name is iron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene).

Molecular Properties

Compound Nameiron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene)
PubChem CID18764057
Molecular FormulaC16H22Fe
Molecular Weight270.20 g/mol
Exact Mass270.11
IUPAC Nameiron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene)
SMILESCC1=[C-]CC(C)=C1C.CC1=[C-]CC(C)=C1C.[Fe+2]
InChIInChI=1S/2C8H11.Fe/c2*1-6-4-5-7(2)8(6)3;/h2*4H2,1-3H3;/q2*-1;+2
InChIKeyFVPHQOMFPOJIBJ-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 54.95
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 iron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene)?
The IUPAC name of iron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene) (CID 18764057) is iron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene).
What is the SMILES notation for iron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene)?
The canonical SMILES for iron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene) is CC1=[C-]CC(C)=C1C.CC1=[C-]CC(C)=C1C.[Fe+2].
What is the InChIKey of iron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene)?
The InChIKey is FVPHQOMFPOJIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11.Fe/c2*1-6-4-5-7(2)8(6)3;/h2*4H2,1-3H3;/q2*-1;+2.
What are the key properties of iron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene)?
iron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene) has a molecular weight of 270.20 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(1,2,3-trimethylcyclopenta-1,3-diene) is sourced from PubChem (CID 18764057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).