5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine

C48H30BNOS — CID 140842920

About 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine

5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine (PubChem CID 140842920) has the molecular formula C48H30BNOS and a molecular weight of 679.65 g/mol. Its IUPAC name is 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

• Compound Name: 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine
• PubChem CID: 140842920
• Molecular Formula: C48H30BNOS
• Molecular Weight: 679.65 g/mol
• Exact Mass: 679.21
• IUPAC Name: 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine
• SMILES: c1ccc(B2c3ccccc3-c3cc(-c4cccc5c4sc4ccccc45)ccc3N2c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1
• InChI: InChI=1S/C48H30BNOS/c1-2-12-33(13-3-1)49-43-21-7-4-14-37(43)42-30-32(36-18-11-20-41-39-16-6-9-23-46(39)52-48(36)41)26-29-44(42)50(49)34-27-24-31(25-28-34)35-17-10-19-40-38-15-5-8-22-45(38)51-47(35)40/h1-30H
• InChIKey: SGLMNQGMZSKNQW-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine?

The IUPAC name of 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine (CID 140842920) is 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine.

What is the SMILES notation for 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine?

The canonical SMILES for 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine is c1ccc(B2c3ccccc3-c3cc(-c4cccc5c4sc4ccccc45)ccc3N2c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1.

What is the InChIKey of 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine?

The InChIKey is SGLMNQGMZSKNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BNOS/c1-2-12-33(13-3-1)49-43-21-7-4-14-37(43)42-30-32(36-18-11-20-41-39-16-6-9-23-46(39)52-48(36)41)26-29-44(42)50(49)34-27-24-31(25-28-34)35-17-10-19-40-38-15-5-8-22-45(38)51-47(35)40/h1-30H.

What are the key properties of 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine?

5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine has a molecular weight of 679.65 g/mol, XLogP of 12.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 140842920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).