5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine

C28H22BN3 — CID 155616300

IUPAC5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
SMILESCN1B(c2c(-c3ccccc3)cccc2-c2ccccc2)n2ccnc2-c2ccccc21
InChIInChI=1S/C28H22BN3/c1-31-26-18-9-8-15-25(26)28-30-19-20-32(28)29(31)27-23(21-11-4-2-5-12-21)16-10-17-24(27)22-13-6-3-7-14-22/h2-20H,1H3
InChIKeyJZBYAMXYRQJCHY-UHFFFAOYSA-N
MW411.32 g/mol
LogP5.58
Rot. Bonds3

About 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine

5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine (PubChem CID 155616300) has the molecular formula C28H22BN3 and a molecular weight of 411.32 g/mol. Its IUPAC name is 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine.

Molecular Properties

Compound Name5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
PubChem CID155616300
Molecular FormulaC28H22BN3
Molecular Weight411.32 g/mol
Exact Mass411.19
IUPAC Name5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
SMILESCN1B(c2c(-c3ccccc3)cccc2-c2ccccc2)n2ccnc2-c2ccccc21
InChIInChI=1S/C28H22BN3/c1-31-26-18-9-8-15-25(26)28-30-19-20-32(28)29(31)27-23(21-11-4-2-5-12-21)16-10-17-24(27)22-13-6-3-7-14-22/h2-20H,1H3
InChIKeyJZBYAMXYRQJCHY-UHFFFAOYSA-N
XLogP5.58
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine?
The IUPAC name of 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine (CID 155616300) is 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine.
What is the SMILES notation for 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine?
The canonical SMILES for 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine is CN1B(c2c(-c3ccccc3)cccc2-c2ccccc2)n2ccnc2-c2ccccc21.
What is the InChIKey of 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine?
The InChIKey is JZBYAMXYRQJCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BN3/c1-31-26-18-9-8-15-25(26)28-30-19-20-32(28)29(31)27-23(21-11-4-2-5-12-21)16-10-17-24(27)22-13-6-3-7-14-22/h2-20H,1H3.
What are the key properties of 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine?
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine has a molecular weight of 411.32 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine is sourced from PubChem (CID 155616300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).