4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C24H26BNO2 — CID 140838998

About 4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 140838998) has the molecular formula C24H26BNO2 and a molecular weight of 376.32 g/mol. Its IUPAC name is 4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• PubChem CID: 140838998
• Molecular Formula: C24H26BNO2
• Molecular Weight: 376.32 g/mol
• Exact Mass: 376.24
• IUPAC Name: 4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2C)c([2H])c1[2H]
• InChI: InChI=1S/C24H26BNO2/c1-17-15-22(26-16-21(17)18-9-7-6-8-10-18)19-11-13-20(14-12-19)25-27-23(2,3)24(4,5)28-25/h6-16H,1-5H3/i6D,7D,8D,9D,10D
• InChIKey: UDDLSODBQAMWAZ-AITMVNPLSA-N
• XLogP: 5.02
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.32
LogP ≤ 5	5.02
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 4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The IUPAC name of 4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 140838998) is 4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

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

The canonical SMILES for 4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is [2H]c1c([2H])c([2H])c(-c2cnc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2C)c([2H])c1[2H].

What is the InChIKey of 4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The InChIKey is UDDLSODBQAMWAZ-AITMVNPLSA-N. The full InChI is InChI=1S/C24H26BNO2/c1-17-15-22(26-16-21(17)18-9-7-6-8-10-18)19-11-13-20(14-12-19)25-27-23(2,3)24(4,5)28-25/h6-16H,1-5H3/i6D,7D,8D,9D,10D.

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

4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 376.32 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 140838998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).