bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide

C28H22O6 — CID 18415505

IUPACbis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.OO
InChIInChI=1S/2C14H10O2.H2O2/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2/h2*1-10H;1-2H
InChIKeyUUTLMSQCHQCKCK-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.52
Rot. Bonds6

About bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide (PubChem CID 18415505) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide.

Molecular Properties

Compound Namebis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
PubChem CID18415505
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Namebis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.OO
InChIInChI=1S/2C14H10O2.H2O2/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2/h2*1-10H;1-2H
InChIKeyUUTLMSQCHQCKCK-UHFFFAOYSA-N
XLogP5.52
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.52
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
1,2-diphenylethane-1,2-dione;methane;1,1,2,2-tetrachloroethene
CID 88738435
ethane;1-phenylpropane-1,2-dione
CID 91588764
diphenylmethanone
CID 3102
2,3-dioxo-3-phenylpropanoyl chloride
CID 87558488
2,3-dibenzoylbuta-1,3-diene-1,4-dione
CID 134874664

Frequently Asked Questions

What is the IUPAC name of bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide?
The IUPAC name of bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide (CID 18415505) is bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide.
What is the SMILES notation for bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide?
The canonical SMILES for bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide is O=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.OO.
What is the InChIKey of bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide?
The InChIKey is UUTLMSQCHQCKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10O2.H2O2/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2/h2*1-10H;1-2H.
What are the key properties of bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide?
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide has a molecular weight of 454.48 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide is sourced from PubChem (CID 18415505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).