[6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid

C19H16BN3O4 — CID 171745968

IUPAC[6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid
SMILESCC(C)(C)c1nnc(-c2c(C#N)ccc3c2oc2c(B(O)O)cccc23)o1
InChIInChI=1S/C19H16BN3O4/c1-19(2,3)18-23-22-17(27-18)14-10(9-21)7-8-12-11-5-4-6-13(20(24)25)15(11)26-16(12)14/h4-8,24-25H,1-3H3
InChIKeyOUYIDMVOFBMUTR-UHFFFAOYSA-N
MW361.17 g/mol
LogP2.48
Rot. Bonds2

About [6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid

[6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid (PubChem CID 171745968) has the molecular formula C19H16BN3O4 and a molecular weight of 361.17 g/mol. Its IUPAC name is [6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid.

Molecular Properties

Compound Name[6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid
PubChem CID171745968
Molecular FormulaC19H16BN3O4
Molecular Weight361.17 g/mol
Exact Mass361.12
IUPAC Name[6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid
SMILESCC(C)(C)c1nnc(-c2c(C#N)ccc3c2oc2c(B(O)O)cccc23)o1
InChIInChI=1S/C19H16BN3O4/c1-19(2,3)18-23-22-17(27-18)14-10(9-21)7-8-12-11-5-4-6-13(20(24)25)15(11)26-16(12)14/h4-8,24-25H,1-3H3
InChIKeyOUYIDMVOFBMUTR-UHFFFAOYSA-N
XLogP2.48
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid?
The IUPAC name of [6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid (CID 171745968) is [6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid.
What is the SMILES notation for [6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid?
The canonical SMILES for [6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid is CC(C)(C)c1nnc(-c2c(C#N)ccc3c2oc2c(B(O)O)cccc23)o1.
What is the InChIKey of [6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid?
The InChIKey is OUYIDMVOFBMUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BN3O4/c1-19(2,3)18-23-22-17(27-18)14-10(9-21)7-8-12-11-5-4-6-13(20(24)25)15(11)26-16(12)14/h4-8,24-25H,1-3H3.
What are the key properties of [6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid?
[6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid has a molecular weight of 361.17 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-7-cyanodibenzofuran-4-yl]boronic acid is sourced from PubChem (CID 171745968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).