4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine

C35H39B2NO4 — CID 70847694

About 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine

4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine (PubChem CID 70847694) has the molecular formula C35H39B2NO4 and a molecular weight of 559.32 g/mol. Its IUPAC name is 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine.

Molecular Properties

• Compound Name: 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine
• PubChem CID: 70847694
• Molecular Formula: C35H39B2NO4
• Molecular Weight: 559.32 g/mol
• Exact Mass: 559.31
• IUPAC Name: 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine
• SMILES: CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2)OC1(C)C
• InChI: InChI=1S/C35H39B2NO4/c1-32(2)33(3,4)40-36(39-32)28-19-26(20-29(23-28)37-41-34(5,6)35(7,8)42-37)27-21-30(24-15-11-9-12-16-24)38-31(22-27)25-17-13-10-14-18-25/h9-23H,1-8H3
• InChIKey: XDENQFPIGLMSKA-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 49.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.32
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine?

The IUPAC name of 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine (CID 70847694) is 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine.

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

The canonical SMILES for 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine is CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c2)OC1(C)C.

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

The InChIKey is XDENQFPIGLMSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39B2NO4/c1-32(2)33(3,4)40-36(39-32)28-19-26(20-29(23-28)37-41-34(5,6)35(7,8)42-37)27-21-30(24-15-11-9-12-16-24)38-31(22-27)25-17-13-10-14-18-25/h9-23H,1-8H3.

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

4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine has a molecular weight of 559.32 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine is sourced from PubChem (CID 70847694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).