1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole

C19H21BN2 — CID 102507577

IUPAC1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole
SMILESCCN1B(C#Cc2ccc(C)cc2)N(CC)c2ccccc21
InChIInChI=1S/C19H21BN2/c1-4-21-18-8-6-7-9-19(18)22(5-2)20(21)15-14-17-12-10-16(3)11-13-17/h6-13H,4-5H2,1-3H3
InChIKeySZBMOVDORQQFAZ-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.74
Rot. Bonds2

About 1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole

1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole (PubChem CID 102507577) has the molecular formula C19H21BN2 and a molecular weight of 288.20 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole
PubChem CID102507577
Molecular FormulaC19H21BN2
Molecular Weight288.20 g/mol
Exact Mass288.18
IUPAC Name1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole
SMILESCCN1B(C#Cc2ccc(C)cc2)N(CC)c2ccccc21
InChIInChI=1S/C19H21BN2/c1-4-21-18-8-6-7-9-19(18)22(5-2)20(21)15-14-17-12-10-16(3)11-13-17/h6-13H,4-5H2,1-3H3
InChIKeySZBMOVDORQQFAZ-UHFFFAOYSA-N
XLogP3.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.74
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-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole?
The IUPAC name of 1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole (CID 102507577) is 1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole.
What is the SMILES notation for 1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole?
The canonical SMILES for 1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole is CCN1B(C#Cc2ccc(C)cc2)N(CC)c2ccccc21.
What is the InChIKey of 1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole?
The InChIKey is SZBMOVDORQQFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BN2/c1-4-21-18-8-6-7-9-19(18)22(5-2)20(21)15-14-17-12-10-16(3)11-13-17/h6-13H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole?
1,3-diethyl-2-[2-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole has a molecular weight of 288.20 g/mol, XLogP of 3.74, 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-(4-methylphenyl)ethynyl]-1,3,2-benzodiazaborole is sourced from PubChem (CID 102507577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).