1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole

C18H19BN2 — CID 102272586

IUPAC1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole
SMILESCCN1B(C#Cc2ccccc2)N(CC)c2ccccc21
InChIInChI=1S/C18H19BN2/c1-3-20-17-12-8-9-13-18(17)21(4-2)19(20)15-14-16-10-6-5-7-11-16/h5-13H,3-4H2,1-2H3
InChIKeyDWUKCWIJBMRCIM-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.43
Rot. Bonds2

About 1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole

1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole (PubChem CID 102272586) has the molecular formula C18H19BN2 and a molecular weight of 274.18 g/mol. Its IUPAC name is 1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole
PubChem CID102272586
Molecular FormulaC18H19BN2
Molecular Weight274.18 g/mol
Exact Mass274.16
IUPAC Name1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole
SMILESCCN1B(C#Cc2ccccc2)N(CC)c2ccccc21
InChIInChI=1S/C18H19BN2/c1-3-20-17-12-8-9-13-18(17)21(4-2)19(20)15-14-16-10-6-5-7-11-16/h5-13H,3-4H2,1-2H3
InChIKeyDWUKCWIJBMRCIM-UHFFFAOYSA-N
XLogP3.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole?
The IUPAC name of 1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole (CID 102272586) is 1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole.
What is the SMILES notation for 1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole?
The canonical SMILES for 1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole is CCN1B(C#Cc2ccccc2)N(CC)c2ccccc21.
What is the InChIKey of 1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole?
The InChIKey is DWUKCWIJBMRCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN2/c1-3-20-17-12-8-9-13-18(17)21(4-2)19(20)15-14-16-10-6-5-7-11-16/h5-13H,3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole?
1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole has a molecular weight of 274.18 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-(2-phenylethynyl)-1,3,2-benzodiazaborole is sourced from PubChem (CID 102272586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).