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

C28H22O4SiZr — CID 158973097

IUPACbis(1,2-diphenylethane-1,2-dione);silylidenezirconium
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.[SiH2]=[Zr]
InChIInChI=1S/2C14H10O2.H2Si.Zr/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;/h2*1-10H;1H2;
InChIKeyJOBGAAAYFUYEOR-UHFFFAOYSA-N
MW541.79 g/mol
LogP4.59
Rot. Bonds6

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

bis(1,2-diphenylethane-1,2-dione);silylidenezirconium (PubChem CID 158973097) has the molecular formula C28H22O4SiZr and a molecular weight of 541.79 g/mol. Its IUPAC name is bis(1,2-diphenylethane-1,2-dione);silylidenezirconium.

Molecular Properties

Compound Namebis(1,2-diphenylethane-1,2-dione);silylidenezirconium
PubChem CID158973097
Molecular FormulaC28H22O4SiZr
Molecular Weight541.79 g/mol
Exact Mass540.03
IUPAC Namebis(1,2-diphenylethane-1,2-dione);silylidenezirconium
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.[SiH2]=[Zr]
InChIInChI=1S/2C14H10O2.H2Si.Zr/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;/h2*1-10H;1H2;
InChIKeyJOBGAAAYFUYEOR-UHFFFAOYSA-N
XLogP4.59
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.79
LogP ≤ 54.59
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
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;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
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);silylidenezirconium?
The IUPAC name of bis(1,2-diphenylethane-1,2-dione);silylidenezirconium (CID 158973097) is bis(1,2-diphenylethane-1,2-dione);silylidenezirconium.
What is the SMILES notation for bis(1,2-diphenylethane-1,2-dione);silylidenezirconium?
The canonical SMILES for bis(1,2-diphenylethane-1,2-dione);silylidenezirconium is O=C(C(=O)c1ccccc1)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.[SiH2]=[Zr].
What is the InChIKey of bis(1,2-diphenylethane-1,2-dione);silylidenezirconium?
The InChIKey is JOBGAAAYFUYEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10O2.H2Si.Zr/c2*15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;/h2*1-10H;1H2;.
What are the key properties of bis(1,2-diphenylethane-1,2-dione);silylidenezirconium?
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium has a molecular weight of 541.79 g/mol, XLogP of 4.59, 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);silylidenezirconium is sourced from PubChem (CID 158973097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).