6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole

C26H24BNO3 — CID 176780559

About 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole

6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole (PubChem CID 176780559) has the molecular formula C26H24BNO3 and a molecular weight of 409.29 g/mol. Its IUPAC name is 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole.

Molecular Properties

• Compound Name: 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole
• PubChem CID: 176780559
• Molecular Formula: C26H24BNO3
• Molecular Weight: 409.29 g/mol
• Exact Mass: 409.18
• IUPAC Name: 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole
• SMILES: CC1(C)OB(c2cccc(-n3c4ccccc4c4c5ccccc5oc43)c2)OC1(C)C
• InChI: InChI=1S/C26H24BNO3/c1-25(2)26(3,4)31-27(30-25)17-10-9-11-18(16-17)28-21-14-7-5-12-19(21)23-20-13-6-8-15-22(20)29-24(23)28/h5-16H,1-4H3
• InChIKey: DEXJWHDNDVAOCJ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 36.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.29
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole?

The IUPAC name of 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole (CID 176780559) is 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole.

What is the SMILES notation for 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole?

The canonical SMILES for 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole is CC1(C)OB(c2cccc(-n3c4ccccc4c4c5ccccc5oc43)c2)OC1(C)C.

What is the InChIKey of 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole?

The InChIKey is DEXJWHDNDVAOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BNO3/c1-25(2)26(3,4)31-27(30-25)17-10-9-11-18(16-17)28-21-14-7-5-12-19(21)23-20-13-6-8-15-22(20)29-24(23)28/h5-16H,1-4H3.

What are the key properties of 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole?

6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole has a molecular weight of 409.29 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzofuro[2,3-b]indole is sourced from PubChem (CID 176780559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).