2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole

C31H24BNO4S — CID 170776704

About 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole

2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole (PubChem CID 170776704) has the molecular formula C31H24BNO4S and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole
• PubChem CID: 170776704
• Molecular Formula: C31H24BNO4S
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.15
• IUPAC Name: 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole
• SMILES: CC1(C)OB(c2ccc3oc4cc5oc(-c6cccc7c6sc6ccccc67)nc5cc4c3c2)OC1(C)C
• InChI: InChI=1S/C31H24BNO4S/c1-30(2)31(3,4)37-32(36-30)17-12-13-24-21(14-17)22-15-23-26(16-25(22)34-24)35-29(33-23)20-10-7-9-19-18-8-5-6-11-27(18)38-28(19)20/h5-16H,1-4H3
• InChIKey: JYMXBLNXRKKBEY-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 57.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole?

The IUPAC name of 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole (CID 170776704) is 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole.

What is the SMILES notation for 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole?

The canonical SMILES for 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole is CC1(C)OB(c2ccc3oc4cc5oc(-c6cccc7c6sc6ccccc67)nc5cc4c3c2)OC1(C)C.

What is the InChIKey of 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole?

The InChIKey is JYMXBLNXRKKBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BNO4S/c1-30(2)31(3,4)37-32(36-30)17-12-13-24-21(14-17)22-15-23-26(16-25(22)34-24)35-29(33-23)20-10-7-9-19-18-8-5-6-11-27(18)38-28(19)20/h5-16H,1-4H3.

What are the key properties of 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole?

2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole has a molecular weight of 517.42 g/mol, XLogP of 8.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 170776704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).