2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine

C40H43BN2O4 — CID 165149100

About 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine

2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine (PubChem CID 165149100) has the molecular formula C40H43BN2O4 and a molecular weight of 626.61 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine
• PubChem CID: 165149100
• Molecular Formula: C40H43BN2O4
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.33
• IUPAC Name: 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine
• SMILES: CC(C)(Oc1cc(OC(C)(C)c2ccc(-c3ccccn3)cc2)cc(B2OC(C)(C)C(C)(C)O2)c1)c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C40H43BN2O4/c1-37(2,30-19-15-28(16-20-30)35-13-9-11-23-42-35)44-33-25-32(41-46-39(5,6)40(7,8)47-41)26-34(27-33)45-38(3,4)31-21-17-29(18-22-31)36-14-10-12-24-43-36/h9-27H,1-8H3
• InChIKey: KWEPYIAEPIECCF-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine?

The IUPAC name of 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine (CID 165149100) is 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine.

What is the SMILES notation for 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine?

The canonical SMILES for 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine is CC(C)(Oc1cc(OC(C)(C)c2ccc(-c3ccccn3)cc2)cc(B2OC(C)(C)C(C)(C)O2)c1)c1ccc(-c2ccccn2)cc1.

What is the InChIKey of 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine?

The InChIKey is KWEPYIAEPIECCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43BN2O4/c1-37(2,30-19-15-28(16-20-30)35-13-9-11-23-42-35)44-33-25-32(41-46-39(5,6)40(7,8)47-41)26-34(27-33)45-38(3,4)31-21-17-29(18-22-31)36-14-10-12-24-43-36/h9-27H,1-8H3.

What are the key properties of 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine?

2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine has a molecular weight of 626.61 g/mol, XLogP of 8.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine is sourced from PubChem (CID 165149100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).