5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine

C24H32BNO2 — CID 140676905

About 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine

5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine (PubChem CID 140676905) has the molecular formula C24H32BNO2 and a molecular weight of 377.34 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine.

Molecular Properties

• Compound Name: 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine
• PubChem CID: 140676905
• Molecular Formula: C24H32BNO2
• Molecular Weight: 377.34 g/mol
• Exact Mass: 377.25
• IUPAC Name: 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine
• SMILES: CC1(C)CC(C)(C)c2cc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)ncc21
• InChI: InChI=1S/C24H32BNO2/c1-21(2)15-22(3,4)19-14-26-20(13-18(19)21)16-10-9-11-17(12-16)25-27-23(5,6)24(7,8)28-25/h9-14H,15H2,1-8H3
• InChIKey: ALFUNEUSXCLFNT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.34
LogP ≤ 5	5.01
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 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine?

The IUPAC name of 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine (CID 140676905) is 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine.

What is the SMILES notation for 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine?

The canonical SMILES for 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine is CC1(C)CC(C)(C)c2cc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)ncc21.

What is the InChIKey of 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine?

The InChIKey is ALFUNEUSXCLFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BNO2/c1-21(2)15-22(3,4)19-14-26-20(13-18(19)21)16-10-9-11-17(12-16)25-27-23(5,6)24(7,8)28-25/h9-14H,15H2,1-8H3.

What are the key properties of 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine?

5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine has a molecular weight of 377.34 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine is sourced from PubChem (CID 140676905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).