Di-tert-butylphosphinoferrocene,95%

C18H27FeP — CID 91654682

IUPAC—
SMILESCC(C)(C)P(C1=CC=C[CH]1)C(C)(C)C.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C13H22P.C5H5.Fe/c1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;1-2-4-5-3-1;/h7-10H,1-6H3;1-5H;
InChIKeyKMOMYOJYWXJKCJ-UHFFFAOYSA-N
MW330.23 g/mol
LogP6.04
Rot. Bonds1

About Di-tert-butylphosphinoferrocene,95%

Di-tert-butylphosphinoferrocene,95% (PubChem CID 91654682) has the molecular formula C18H27FeP and a molecular weight of 330.23 g/mol.

Molecular Properties

Compound NameDi-tert-butylphosphinoferrocene,95%
PubChem CID91654682
Molecular FormulaC18H27FeP
Molecular Weight330.23 g/mol
Exact Mass330.12
IUPAC Name—
SMILESCC(C)(C)P(C1=CC=C[CH]1)C(C)(C)C.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C13H22P.C5H5.Fe/c1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;1-2-4-5-3-1;/h7-10H,1-6H3;1-5H;
InChIKeyKMOMYOJYWXJKCJ-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Di-tert-butylphosphinoferrocene,95%?
The IUPAC name of Di-tert-butylphosphinoferrocene,95% (CID 91654682) is not available.
What is the SMILES notation for Di-tert-butylphosphinoferrocene,95%?
The canonical SMILES for Di-tert-butylphosphinoferrocene,95% is CC(C)(C)P(C1=CC=C[CH]1)C(C)(C)C.[CH]1C=CC=C1.[Fe].
What is the InChIKey of Di-tert-butylphosphinoferrocene,95%?
The InChIKey is KMOMYOJYWXJKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22P.C5H5.Fe/c1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;1-2-4-5-3-1;/h7-10H,1-6H3;1-5H;.
What are the key properties of Di-tert-butylphosphinoferrocene,95%?
Di-tert-butylphosphinoferrocene,95% has a molecular weight of 330.23 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Di-tert-butylphosphinoferrocene,95% is sourced from PubChem (CID 91654682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).