bis(1,2-diphenylethane-1,2-dione);dihydrochloride

C28H22Cl2O4 — CID 67930699

IUPACbis(1,2-diphenylethane-1,2-dione);dihydrochloride
SMILESCl.Cl.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C14H10O2.2ClH/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;/h2*1-10H;2*1H
InChIKeyVOIYLZRZKKQWRT-UHFFFAOYSA-N
MW493.39 g/mol
LogP6.35
Rot. Bonds6

About bis(1,2-diphenylethane-1,2-dione);dihydrochloride

bis(1,2-diphenylethane-1,2-dione);dihydrochloride (PubChem CID 67930699) has the molecular formula C28H22Cl2O4 and a molecular weight of 493.39 g/mol. Its IUPAC name is bis(1,2-diphenylethane-1,2-dione);dihydrochloride.

Molecular Properties

Compound Namebis(1,2-diphenylethane-1,2-dione);dihydrochloride
PubChem CID67930699
Molecular FormulaC28H22Cl2O4
Molecular Weight493.39 g/mol
Exact Mass492.09
IUPAC Namebis(1,2-diphenylethane-1,2-dione);dihydrochloride
SMILESCl.Cl.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/2C14H10O2.2ClH/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;/h2*1-10H;2*1H
InChIKeyVOIYLZRZKKQWRT-UHFFFAOYSA-N
XLogP6.35
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(1,2-diphenylethane-1,2-dione);dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
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
bis(diphenylmethanone);dihydrochloride
CID 69107757
1,2-diphenylethane-1,2-dione;methane;1,1,2,2-tetrachloroethene
CID 88738435
benzoic acid;trihydrate;dihydrochloride
CID 141054902
benzoic acid;titanium;trihydrochloride
CID 173406150
ethane;1-phenylpropane-1,2-dione
CID 91588764

Frequently Asked Questions

What is the IUPAC name of bis(1,2-diphenylethane-1,2-dione);dihydrochloride?
The IUPAC name of bis(1,2-diphenylethane-1,2-dione);dihydrochloride (CID 67930699) is bis(1,2-diphenylethane-1,2-dione);dihydrochloride.
What is the SMILES notation for bis(1,2-diphenylethane-1,2-dione);dihydrochloride?
The canonical SMILES for bis(1,2-diphenylethane-1,2-dione);dihydrochloride is Cl.Cl.O=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of bis(1,2-diphenylethane-1,2-dione);dihydrochloride?
The InChIKey is VOIYLZRZKKQWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10O2.2ClH/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;/h2*1-10H;2*1H.
What are the key properties of bis(1,2-diphenylethane-1,2-dione);dihydrochloride?
bis(1,2-diphenylethane-1,2-dione);dihydrochloride has a molecular weight of 493.39 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-diphenylethane-1,2-dione);dihydrochloride is sourced from PubChem (CID 67930699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).