2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron

C26H42Fe-6 — CID 11987290

IUPAC2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron
SMILESCC(C)(C)[c-]1[cH-][cH-][c-](C(C)(C)C)[cH-]1.CC(C)(C)c1cc[c-](C(C)(C)C)c1.[Fe]
InChIInChI=1S/2C13H21.Fe/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;/h2*7-9H,1-6H3;/q-5;-1;
InChIKeyZQEWVDXWWVFITG-UHFFFAOYSA-N
MW410.47 g/mol
LogP8.00
Rot. Bonds

About 2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron

2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron (PubChem CID 11987290) has the molecular formula C26H42Fe-6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron.

Molecular Properties

Compound Name2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron
PubChem CID11987290
Molecular FormulaC26H42Fe-6
Molecular Weight410.47 g/mol
Exact Mass410.27
IUPAC Name2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron
SMILESCC(C)(C)[c-]1[cH-][cH-][c-](C(C)(C)C)[cH-]1.CC(C)(C)c1cc[c-](C(C)(C)C)c1.[Fe]
InChIInChI=1S/2C13H21.Fe/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;/h2*7-9H,1-6H3;/q-5;-1;
InChIKeyZQEWVDXWWVFITG-UHFFFAOYSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 58.00
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 2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron?
The IUPAC name of 2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron (CID 11987290) is 2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron.
What is the SMILES notation for 2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron?
The canonical SMILES for 2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron is CC(C)(C)[c-]1[cH-][cH-][c-](C(C)(C)C)[cH-]1.CC(C)(C)c1cc[c-](C(C)(C)C)c1.[Fe].
What is the InChIKey of 2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron?
The InChIKey is ZQEWVDXWWVFITG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21.Fe/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;/h2*7-9H,1-6H3;/q-5;-1;.
What are the key properties of 2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron?
2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron has a molecular weight of 410.47 g/mol, XLogP of 8.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butylcyclopenta-1,3-diene;1,3-ditert-butylcyclopentane;iron is sourced from PubChem (CID 11987290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).