5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine

C23H28BNO2 — CID 140838775

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine (PubChem CID 140838775) has the molecular formula C23H28BNO2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine.

Molecular Properties

• Compound Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine
• PubChem CID: 140838775
• Molecular Formula: C23H28BNO2
• Molecular Weight: 361.29 g/mol
• Exact Mass: 361.22
• IUPAC Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine
• SMILES: CC1(C)OB(c2ccc(-c3ccc4c(c3)C3CCC4CC3)nc2)OC1(C)C
• InChI: InChI=1S/C23H28BNO2/c1-22(2)23(3,4)27-24(26-22)18-10-12-21(25-14-18)17-9-11-19-15-5-7-16(8-6-15)20(19)13-17/h9-16H,5-8H2,1-4H3
• InChIKey: JOUWHGAODLZYLY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.29
LogP ≤ 5	4.80
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine?

The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine (CID 140838775) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine.

What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine?

The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine is CC1(C)OB(c2ccc(-c3ccc4c(c3)C3CCC4CC3)nc2)OC1(C)C.

What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine?

The InChIKey is JOUWHGAODLZYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BNO2/c1-22(2)23(3,4)27-24(26-22)18-10-12-21(25-14-18)17-9-11-19-15-5-7-16(8-6-15)20(19)13-17/h9-16H,5-8H2,1-4H3.

What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine?

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine has a molecular weight of 361.29 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine is sourced from PubChem (CID 140838775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).