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

C27H24BNO3 — CID 159694371

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

6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline (PubChem CID 159694371) has the molecular formula C27H24BNO3 and a molecular weight of 421.31 g/mol. Its IUPAC name is 6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

• Compound Name: 6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline
• PubChem CID: 159694371
• Molecular Formula: C27H24BNO3
• Molecular Weight: 421.31 g/mol
• Exact Mass: 421.18
• IUPAC Name: 6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline
• SMILES: CC1(C)OB(c2cccc3c2nc(-c2ccccc2)c2oc4ccccc4c23)OC1(C)C
• InChI: InChI=1S/C27H24BNO3/c1-26(2)27(3,4)32-28(31-26)20-15-10-14-19-22-18-13-8-9-16-21(18)30-25(22)23(29-24(19)20)17-11-6-5-7-12-17/h5-16H,1-4H3
• InChIKey: IGVRWUVOMQYLRX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 44.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.31
LogP ≤ 5	6.10
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-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline?

The IUPAC name of 6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline (CID 159694371) is 6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline.

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

The canonical SMILES for 6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline is CC1(C)OB(c2cccc3c2nc(-c2ccccc2)c2oc4ccccc4c23)OC1(C)C.

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

The InChIKey is IGVRWUVOMQYLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BNO3/c1-26(2)27(3,4)32-28(31-26)20-15-10-14-19-22-18-13-8-9-16-21(18)30-25(22)23(29-24(19)20)17-11-6-5-7-12-17/h5-16H,1-4H3.

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

6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline has a molecular weight of 421.31 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 159694371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).