2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine

C27H32BNO2 — CID 153482659

About 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine

2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine (PubChem CID 153482659) has the molecular formula C27H32BNO2 and a molecular weight of 413.37 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
• PubChem CID: 153482659
• Molecular Formula: C27H32BNO2
• Molecular Weight: 413.37 g/mol
• Exact Mass: 413.25
• IUPAC Name: 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
• SMILES: CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cc(-c3ccccc3)ccn2)c1
• InChI: InChI=1S/C27H32BNO2/c1-25(2,3)22-15-21(16-23(18-22)28-30-26(4,5)27(6,7)31-28)24-17-20(13-14-29-24)19-11-9-8-10-12-19/h8-18H,1-7H3
• InChIKey: DGKMPWXBPSMMRN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.37
LogP ≤ 5	6.01
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 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?

The IUPAC name of 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine (CID 153482659) is 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine.

What is the SMILES notation for 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?

The canonical SMILES for 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine is CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cc(-c3ccccc3)ccn2)c1.

What is the InChIKey of 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?

The InChIKey is DGKMPWXBPSMMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BNO2/c1-25(2,3)22-15-21(16-23(18-22)28-30-26(4,5)27(6,7)31-28)24-17-20(13-14-29-24)19-11-9-8-10-12-19/h8-18H,1-7H3.

What are the key properties of 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?

2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine has a molecular weight of 413.37 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine is sourced from PubChem (CID 153482659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).