t-Butylferrocene

C14H18Fe — CID 75412623

IUPAC—
SMILESCC(C)(C)C1=CC=C[CH]1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C9H13.C5H5.Fe/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3;1-5H;
InChIKeyDOUYOVFHQKVSSJ-UHFFFAOYSA-N
MW242.14 g/mol
LogP4.05
Rot. Bonds

About t-Butylferrocene

t-Butylferrocene (PubChem CID 75412623) has the molecular formula C14H18Fe and a molecular weight of 242.14 g/mol.

Molecular Properties

Compound Namet-Butylferrocene
PubChem CID75412623
Molecular FormulaC14H18Fe
Molecular Weight242.14 g/mol
Exact Mass242.08
IUPAC Name—
SMILESCC(C)(C)C1=CC=C[CH]1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C9H13.C5H5.Fe/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;/h4-7H,1-3H3;1-5H;
InChIKeyDOUYOVFHQKVSSJ-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of t-Butylferrocene?
The IUPAC name of t-Butylferrocene (CID 75412623) is not available.
What is the SMILES notation for t-Butylferrocene?
The canonical SMILES for t-Butylferrocene is CC(C)(C)C1=CC=C[CH]1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of t-Butylferrocene?
The InChIKey is DOUYOVFHQKVSSJ-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;/h4-7H,1-3H3;1-5H;.
What are the key properties of t-Butylferrocene?
t-Butylferrocene has a molecular weight of 242.14 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for t-Butylferrocene is sourced from PubChem (CID 75412623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).