8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine

C25H20BNO — CID 140842892

IUPAC8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
SMILESCOc1ccc2c(c1)B(c1ccccc1)N(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C25H20BNO/c1-28-21-16-17-22-23-14-8-9-15-25(23)27(20-12-6-3-7-13-20)26(24(22)18-21)19-10-4-2-5-11-19/h2-18H,1H3
InChIKeyFFWWQZJHVBWXNY-UHFFFAOYSA-N
MW361.25 g/mol
LogP4.62
Rot. Bonds3

About 8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine

8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine (PubChem CID 140842892) has the molecular formula C25H20BNO and a molecular weight of 361.25 g/mol. Its IUPAC name is 8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

Compound Name8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
PubChem CID140842892
Molecular FormulaC25H20BNO
Molecular Weight361.25 g/mol
Exact Mass361.16
IUPAC Name8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
SMILESCOc1ccc2c(c1)B(c1ccccc1)N(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C25H20BNO/c1-28-21-16-17-22-23-14-8-9-15-25(23)27(20-12-6-3-7-13-20)26(24(22)18-21)19-10-4-2-5-11-19/h2-18H,1H3
InChIKeyFFWWQZJHVBWXNY-UHFFFAOYSA-N
XLogP4.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine?
The IUPAC name of 8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine (CID 140842892) is 8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine.
What is the SMILES notation for 8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine?
The canonical SMILES for 8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine is COc1ccc2c(c1)B(c1ccccc1)N(c1ccccc1)c1ccccc1-2.
What is the InChIKey of 8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine?
The InChIKey is FFWWQZJHVBWXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BNO/c1-28-21-16-17-22-23-14-8-9-15-25(23)27(20-12-6-3-7-13-20)26(24(22)18-21)19-10-4-2-5-11-19/h2-18H,1H3.
What are the key properties of 8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine?
8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine has a molecular weight of 361.25 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 140842892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).