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

C20H12B2O6 — CID 632832

IUPAC2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione
SMILESO=C1OB(c2ccccc2)Oc2cc3c(cc21)OB(c1ccccc1)OC3=O
InChIInChI=1S/C20H12B2O6/c23-19-15-12-18-16(20(24)28-22(26-18)14-9-5-2-6-10-14)11-17(15)25-21(27-19)13-7-3-1-4-8-13/h1-12H
InChIKeyOXIVJXKYVIZFBK-UHFFFAOYSA-N
MW369.93 g/mol
LogP1.58
Rot. Bonds2

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

2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione (PubChem CID 632832) has the molecular formula C20H12B2O6 and a molecular weight of 369.93 g/mol. Its IUPAC name is 2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione.

Molecular Properties

Compound Name2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione
PubChem CID632832
Molecular FormulaC20H12B2O6
Molecular Weight369.93 g/mol
Exact Mass370.08
IUPAC Name2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione
SMILESO=C1OB(c2ccccc2)Oc2cc3c(cc21)OB(c1ccccc1)OC3=O
InChIInChI=1S/C20H12B2O6/c23-19-15-12-18-16(20(24)28-22(26-18)14-9-5-2-6-10-14)11-17(15)25-21(27-19)13-7-3-1-4-8-13/h1-12H
InChIKeyOXIVJXKYVIZFBK-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 2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione?
The IUPAC name of 2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione (CID 632832) is 2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione.
What is the SMILES notation for 2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione?
The canonical SMILES for 2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione is O=C1OB(c2ccccc2)Oc2cc3c(cc21)OB(c1ccccc1)OC3=O.
What is the InChIKey of 2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione?
The InChIKey is OXIVJXKYVIZFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12B2O6/c23-19-15-12-18-16(20(24)28-22(26-18)14-9-5-2-6-10-14)11-17(15)25-21(27-19)13-7-3-1-4-8-13/h1-12H.
What are the key properties of 2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione?
2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-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 2,7-diphenyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione is sourced from PubChem (CID 632832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).