1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione

C28H18O4 — CID 175371588

IUPAC1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.O=C1C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C14H8O2.C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-8H;1-10H
InChIKeyOABIXKOYDYLSHM-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.48
Rot. Bonds3

About 1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione

1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione (PubChem CID 175371588) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione.

Molecular Properties

Compound Name1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione
PubChem CID175371588
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.O=C1C(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C14H8O2.C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-8H;1-10H
InChIKeyOABIXKOYDYLSHM-UHFFFAOYSA-N
XLogP5.48
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
phenanthrene-9,10-dione
CID 6763
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
CID 118898551
CID 118898551
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
anthracene-9,10-dione;carbamic acid
CID 70556478
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
10-(1-oxo-1,4-diphenylbut-3-yn-2-ylidene)anthracen-9-one
CID 59672047

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione?
The IUPAC name of 1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione (CID 175371588) is 1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione.
What is the SMILES notation for 1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione?
The canonical SMILES for 1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione is O=C(C(=O)c1ccccc1)c1ccccc1.O=C1C(=O)c2ccccc2-c2ccccc21.
What is the InChIKey of 1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione?
The InChIKey is OABIXKOYDYLSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-8H;1-10H.
What are the key properties of 1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione?
1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione has a molecular weight of 418.45 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione is sourced from PubChem (CID 175371588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).