2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole

C22H12B2O4 — CID 15876179

IUPAC2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole
SMILESC(#CB1Oc2cc3ccccc3cc2O1)B1Oc2cc3ccccc3cc2O1
InChIInChI=1S/C22H12B2O4/c1-2-6-16-12-20-19(11-15(16)5-1)25-23(26-20)9-10-24-27-21-13-17-7-3-4-8-18(17)14-22(21)28-24/h1-8,11-14H
InChIKeyFNDNGYYIQZZQFR-UHFFFAOYSA-N
MW361.96 g/mol
LogP4.29
Rot. Bonds

About 2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole

2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole (PubChem CID 15876179) has the molecular formula C22H12B2O4 and a molecular weight of 361.96 g/mol. Its IUPAC name is 2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole.

Molecular Properties

Compound Name2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole
PubChem CID15876179
Molecular FormulaC22H12B2O4
Molecular Weight361.96 g/mol
Exact Mass362.09
IUPAC Name2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole
SMILESC(#CB1Oc2cc3ccccc3cc2O1)B1Oc2cc3ccccc3cc2O1
InChIInChI=1S/C22H12B2O4/c1-2-6-16-12-20-19(11-15(16)5-1)25-23(26-20)9-10-24-27-21-13-17-7-3-4-8-18(17)14-22(21)28-24/h1-8,11-14H
InChIKeyFNDNGYYIQZZQFR-UHFFFAOYSA-N
XLogP4.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.96
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole?
The IUPAC name of 2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole (CID 15876179) is 2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole.
What is the SMILES notation for 2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole?
The canonical SMILES for 2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole is C(#CB1Oc2cc3ccccc3cc2O1)B1Oc2cc3ccccc3cc2O1.
What is the InChIKey of 2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole?
The InChIKey is FNDNGYYIQZZQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12B2O4/c1-2-6-16-12-20-19(11-15(16)5-1)25-23(26-20)9-10-24-27-21-13-17-7-3-4-8-18(17)14-22(21)28-24/h1-8,11-14H.
What are the key properties of 2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole?
2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole has a molecular weight of 361.96 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzo[f][1,3,2]benzodioxaborol-2-ylethynyl)benzo[f][1,3,2]benzodioxaborole is sourced from PubChem (CID 15876179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).