iron;tris(1-phenylbutane-2,3-dione)

C30H30FeO6 — CID 175715842

IUPACiron;tris(1-phenylbutane-2,3-dione)
SMILESCC(=O)C(=O)Cc1ccccc1.CC(=O)C(=O)Cc1ccccc1.CC(=O)C(=O)Cc1ccccc1.[Fe]
InChIInChI=1S/3C10H10O2.Fe/c3*1-8(11)10(12)7-9-5-3-2-4-6-9;/h3*2-6H,7H2,1H3;
InChIKeyQTAHJEGQZPZJJZ-UHFFFAOYSA-N
MW542.41 g/mol
LogP4.16
Rot. Bonds9

About iron;tris(1-phenylbutane-2,3-dione)

iron;tris(1-phenylbutane-2,3-dione) (PubChem CID 175715842) has the molecular formula C30H30FeO6 and a molecular weight of 542.41 g/mol. Its IUPAC name is iron;tris(1-phenylbutane-2,3-dione).

Molecular Properties

Compound Nameiron;tris(1-phenylbutane-2,3-dione)
PubChem CID175715842
Molecular FormulaC30H30FeO6
Molecular Weight542.41 g/mol
Exact Mass542.14
IUPAC Nameiron;tris(1-phenylbutane-2,3-dione)
SMILESCC(=O)C(=O)Cc1ccccc1.CC(=O)C(=O)Cc1ccccc1.CC(=O)C(=O)Cc1ccccc1.[Fe]
InChIInChI=1S/3C10H10O2.Fe/c3*1-8(11)10(12)7-9-5-3-2-4-6-9;/h3*2-6H,7H2,1H3;
InChIKeyQTAHJEGQZPZJJZ-UHFFFAOYSA-N
XLogP4.16
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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(E)-3-benzylpent-3-en-2-one
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CID 100945080
butane-2,3-dione;ethylbenzene
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CID 130029726

Frequently Asked Questions

What is the IUPAC name of iron;tris(1-phenylbutane-2,3-dione)?
The IUPAC name of iron;tris(1-phenylbutane-2,3-dione) (CID 175715842) is iron;tris(1-phenylbutane-2,3-dione).
What is the SMILES notation for iron;tris(1-phenylbutane-2,3-dione)?
The canonical SMILES for iron;tris(1-phenylbutane-2,3-dione) is CC(=O)C(=O)Cc1ccccc1.CC(=O)C(=O)Cc1ccccc1.CC(=O)C(=O)Cc1ccccc1.[Fe].
What is the InChIKey of iron;tris(1-phenylbutane-2,3-dione)?
The InChIKey is QTAHJEGQZPZJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H10O2.Fe/c3*1-8(11)10(12)7-9-5-3-2-4-6-9;/h3*2-6H,7H2,1H3;.
What are the key properties of iron;tris(1-phenylbutane-2,3-dione)?
iron;tris(1-phenylbutane-2,3-dione) has a molecular weight of 542.41 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron;tris(1-phenylbutane-2,3-dione) is sourced from PubChem (CID 175715842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).