2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C75H77B3BrFN4O6 — CID 159911169

About 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159911169) has the molecular formula C75H77B3BrFN4O6 and a molecular weight of 1262.81 g/mol. Its IUPAC name is 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159911169
• Molecular Formula: C75H77B3BrFN4O6
• Molecular Weight: 1262.81 g/mol
• Exact Mass: 1261.54
• IUPAC Name: 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cc(-c2ccc(-c3ccccn3)cc2)cc(-c2ccc(-c3ccccn3)cc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-c4ccccn4)cc3)c2)OC1(C)C.[2H]CF
• InChI: InChI=1S/C34H31BN2O2.C28H19BrN2.C12H24B2O4.CH3F/c1-33(2)34(3,4)39-35(38-33)30-22-28(24-11-15-26(16-12-24)31-9-5-7-19-36-31)21-29(23-30)25-13-17-27(18-14-25)32-10-6-8-20-37-32;29-26-18-24(20-7-11-22(12-8-20)27-5-1-3-15-30-27)17-25(19-26)21-9-13-23(14-10-21)28-6-2-4-16-31-28;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2/h5-23H,1-4H3;1-19H;1-8H3;1H3/i;;;1D
• InChIKey: NXEVZIQCKGBOQV-PBJKEDEQSA-N
• XLogP: 18.19
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.81
LogP ≤ 5	18.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159911169) is 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cc(-c2ccc(-c3ccccn3)cc2)cc(-c2ccc(-c3ccccn3)cc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(-c3ccc(-c4ccccn4)cc3)cc(-c3ccc(-c4ccccn4)cc3)c2)OC1(C)C.[2H]CF.

What is the InChIKey of 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is NXEVZIQCKGBOQV-PBJKEDEQSA-N. The full InChI is InChI=1S/C34H31BN2O2.C28H19BrN2.C12H24B2O4.CH3F/c1-33(2)34(3,4)39-35(38-33)30-22-28(24-11-15-26(16-12-24)31-9-5-7-19-36-31)21-29(23-30)25-13-17-27(18-14-25)32-10-6-8-20-37-32;29-26-18-24(20-7-11-22(12-8-20)27-5-1-3-15-30-27)17-25(19-26)21-9-13-23(14-10-21)28-6-2-4-16-31-28;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2/h5-23H,1-4H3;1-19H;1-8H3;1H3/i;;;1D.

What are the key properties of 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1262.81 g/mol, XLogP of 18.19, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-bromo-5-(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine;deuterio(fluoro)methane;2-[4-[3-(4-pyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159911169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).