2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione

C20H12B2O6 — CID 622298

IUPAC2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione
SMILESO=C1OB(c2ccccc2)Oc2c1ccc1c2OB(c2ccccc2)OC1=O
InChIInChI=1S/C20H12B2O6/c23-19-15-11-12-16-18(17(15)25-21(27-19)13-7-3-1-4-8-13)26-22(28-20(16)24)14-9-5-2-6-10-14/h1-12H
InChIKeyIHFHHBYHLUOWMO-UHFFFAOYSA-N
MW369.93 g/mol
LogP1.58
Rot. Bonds2

About 2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione

2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione (PubChem CID 622298) has the molecular formula C20H12B2O6 and a molecular weight of 369.93 g/mol. Its IUPAC name is 2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione.

Molecular Properties

Compound Name2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione
PubChem CID622298
Molecular FormulaC20H12B2O6
Molecular Weight369.93 g/mol
Exact Mass370.08
IUPAC Name2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione
SMILESO=C1OB(c2ccccc2)Oc2c1ccc1c2OB(c2ccccc2)OC1=O
InChIInChI=1S/C20H12B2O6/c23-19-15-11-12-16-18(17(15)25-21(27-19)13-7-3-1-4-8-13)26-22(28-20(16)24)14-9-5-2-6-10-14/h1-12H
InChIKeyIHFHHBYHLUOWMO-UHFFFAOYSA-N
XLogP1.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.93
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione?
The IUPAC name of 2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione (CID 622298) is 2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione.
What is the SMILES notation for 2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione?
The canonical SMILES for 2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione is O=C1OB(c2ccccc2)Oc2c1ccc1c2OB(c2ccccc2)OC1=O.
What is the InChIKey of 2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione?
The InChIKey is IHFHHBYHLUOWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12B2O6/c23-19-15-11-12-16-18(17(15)25-21(27-19)13-7-3-1-4-8-13)26-22(28-20(16)24)14-9-5-2-6-10-14/h1-12H.
What are the key properties of 2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione?
2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione has a molecular weight of 369.93 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diphenyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione is sourced from PubChem (CID 622298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).