5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron

C18H26Fe-6 — CID 11987073

IUPAC5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron
SMILESCC(C)(C)[c-]1[cH-][cH-][cH-][cH-]1.CC(C)(C)[c-]1cccc1.[Fe]
InChIInChI=1S/2C9H13.Fe/c2*1-9(2,3)8-6-4-5-7-8;/h2*4-7H,1-3H3;/q-5;-1;
InChIKeyIJXBXELXFGJVKK-UHFFFAOYSA-N
MW298.25 g/mol
LogP5.40
Rot. Bonds

About 5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron

5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron (PubChem CID 11987073) has the molecular formula C18H26Fe-6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron.

Molecular Properties

Compound Name5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron
PubChem CID11987073
Molecular FormulaC18H26Fe-6
Molecular Weight298.25 g/mol
Exact Mass298.14
IUPAC Name5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron
SMILESCC(C)(C)[c-]1[cH-][cH-][cH-][cH-]1.CC(C)(C)[c-]1cccc1.[Fe]
InChIInChI=1S/2C9H13.Fe/c2*1-9(2,3)8-6-4-5-7-8;/h2*4-7H,1-3H3;/q-5;-1;
InChIKeyIJXBXELXFGJVKK-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.25
LogP ≤ 55.40
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 5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron?
The IUPAC name of 5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron (CID 11987073) is 5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron.
What is the SMILES notation for 5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron?
The canonical SMILES for 5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron is CC(C)(C)[c-]1[cH-][cH-][cH-][cH-]1.CC(C)(C)[c-]1cccc1.[Fe].
What is the InChIKey of 5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron?
The InChIKey is IJXBXELXFGJVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.Fe/c2*1-9(2,3)8-6-4-5-7-8;/h2*4-7H,1-3H3;/q-5;-1;.
What are the key properties of 5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron?
5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron has a molecular weight of 298.25 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylcyclopenta-1,3-diene;tert-butylcyclopentane;iron is sourced from PubChem (CID 11987073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).