2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)

C14H18Fe — CID 18764321

IUPAC2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
SMILESCC(C)(C)C1=[C-]CC=C1.[C-]1=CC=CC1.[Fe+2]
InChIInChI=1S/C9H13.C5H5.Fe/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;/h4,6H,5H2,1-3H3;1-3H,4H2;/q2*-1;+2
InChIKeySUFFNYCYOMQKRJ-UHFFFAOYSA-N
MW242.14 g/mol
LogP4.03
Rot. Bonds

About 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)

2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+) (PubChem CID 18764321) has the molecular formula C14H18Fe and a molecular weight of 242.14 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
PubChem CID18764321
Molecular FormulaC14H18Fe
Molecular Weight242.14 g/mol
Exact Mass242.08
IUPAC Name2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
SMILESCC(C)(C)C1=[C-]CC=C1.[C-]1=CC=CC1.[Fe+2]
InChIInChI=1S/C9H13.C5H5.Fe/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;/h4,6H,5H2,1-3H3;1-3H,4H2;/q2*-1;+2
InChIKeySUFFNYCYOMQKRJ-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 54.03
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 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+) (CID 18764321) is 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+) is CC(C)(C)C1=[C-]CC=C1.[C-]1=CC=CC1.[Fe+2].
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is SUFFNYCYOMQKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.C5H5.Fe/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;/h4,6H,5H2,1-3H3;1-3H,4H2;/q2*-1;+2.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)?
2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 242.14 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 18764321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).