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

C39H34BN3O2 — CID 144803727

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

2,6-bis(4-pyridin-4-ylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 144803727) has the molecular formula C39H34BN3O2 and a molecular weight of 587.53 g/mol. Its IUPAC name is 2,6-bis(4-pyridin-4-ylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 2,6-bis(4-pyridin-4-ylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• PubChem CID: 144803727
• Molecular Formula: C39H34BN3O2
• Molecular Weight: 587.53 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2,6-bis(4-pyridin-4-ylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• SMILES: CC1(C)OB(c2ccc(-c3cc(-c4ccc(-c5ccncc5)cc4)nc(-c4ccc(-c5ccncc5)cc4)c3)cc2)OC1(C)C
• InChI: InChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)35-15-13-29(14-16-35)34-25-36(32-9-5-27(6-10-32)30-17-21-41-22-18-30)43-37(26-34)33-11-7-28(8-12-33)31-19-23-42-24-20-31/h5-26H,1-4H3
• InChIKey: LIBCDFYWOGVZJQ-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	8.51
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 2,6-bis(4-pyridin-4-ylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?

The IUPAC name of 2,6-bis(4-pyridin-4-ylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 144803727) is 2,6-bis(4-pyridin-4-ylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

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

The canonical SMILES for 2,6-bis(4-pyridin-4-ylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CC1(C)OB(c2ccc(-c3cc(-c4ccc(-c5ccncc5)cc4)nc(-c4ccc(-c5ccncc5)cc4)c3)cc2)OC1(C)C.

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

The InChIKey is LIBCDFYWOGVZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)35-15-13-29(14-16-35)34-25-36(32-9-5-27(6-10-32)30-17-21-41-22-18-30)43-37(26-34)33-11-7-28(8-12-33)31-19-23-42-24-20-31/h5-26H,1-4H3.

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

2,6-bis(4-pyridin-4-ylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 587.53 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-pyridin-4-ylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 144803727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).