bis(1,3-diphenylpropane-1,3-dione);zinc

C30H24O4Zn — CID 67929938

IUPACbis(1,3-diphenylpropane-1,3-dione);zinc
SMILESO=C(CC(=O)c1ccccc1)c1ccccc1.O=C(CC(=O)c1ccccc1)c1ccccc1.[Zn]
InChIInChI=1S/2C15H12O2.Zn/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h2*1-10H,11H2;
InChIKeyXBSYHTQQFQZKNP-UHFFFAOYSA-N
MW513.91 g/mol
LogP6.28
Rot. Bonds8

About bis(1,3-diphenylpropane-1,3-dione);zinc

bis(1,3-diphenylpropane-1,3-dione);zinc (PubChem CID 67929938) has the molecular formula C30H24O4Zn and a molecular weight of 513.91 g/mol. Its IUPAC name is bis(1,3-diphenylpropane-1,3-dione);zinc.

Molecular Properties

Compound Namebis(1,3-diphenylpropane-1,3-dione);zinc
PubChem CID67929938
Molecular FormulaC30H24O4Zn
Molecular Weight513.91 g/mol
Exact Mass512.10
IUPAC Namebis(1,3-diphenylpropane-1,3-dione);zinc
SMILESO=C(CC(=O)c1ccccc1)c1ccccc1.O=C(CC(=O)c1ccccc1)c1ccccc1.[Zn]
InChIInChI=1S/2C15H12O2.Zn/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h2*1-10H,11H2;
InChIKeyXBSYHTQQFQZKNP-UHFFFAOYSA-N
XLogP6.28
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.91
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
silver 3-oxo-3-phenylpropanoate
CID 86633512
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
erbium;1-phenylbutane-1,3-dione
CID 175058632
cobalt(2+);bis(2,4-dioxo-4-phenylbutanoate)
CID 175080767
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
chromium(3+);2,4-dioxo-4-phenylbutanoate
CID 172832057
3-(4-benzoylphenyl)-3-oxopropanoic acid
CID 170886863

Frequently Asked Questions

What is the IUPAC name of bis(1,3-diphenylpropane-1,3-dione);zinc?
The IUPAC name of bis(1,3-diphenylpropane-1,3-dione);zinc (CID 67929938) is bis(1,3-diphenylpropane-1,3-dione);zinc.
What is the SMILES notation for bis(1,3-diphenylpropane-1,3-dione);zinc?
The canonical SMILES for bis(1,3-diphenylpropane-1,3-dione);zinc is O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(CC(=O)c1ccccc1)c1ccccc1.[Zn].
What is the InChIKey of bis(1,3-diphenylpropane-1,3-dione);zinc?
The InChIKey is XBSYHTQQFQZKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12O2.Zn/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h2*1-10H,11H2;.
What are the key properties of bis(1,3-diphenylpropane-1,3-dione);zinc?
bis(1,3-diphenylpropane-1,3-dione);zinc has a molecular weight of 513.91 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-diphenylpropane-1,3-dione);zinc is sourced from PubChem (CID 67929938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).