1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C60H48BBr3N6O2 — CID 158157994

About 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158157994) has the molecular formula C60H48BBr3N6O2 and a molecular weight of 1135.61 g/mol. Its IUPAC name is 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 158157994
• Molecular Formula: C60H48BBr3N6O2
• Molecular Weight: 1135.61 g/mol
• Exact Mass: 1132.15
• IUPAC Name: 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: Brc1cccc(-c2cccc(-c3cc(-c4ccncc4)nc(-c4ccncc4)c3)c2)c1.Brc1cccc(-c2cccc(Br)c2)c1.CC1(C)OB(c2cc(-c3ccncc3)nc(-c3ccncc3)c2)OC1(C)C
• InChI: InChI=1S/C27H18BrN3.C21H22BN3O2.C12H8Br2/c28-25-6-2-5-23(16-25)21-3-1-4-22(15-21)24-17-26(19-7-11-29-12-8-19)31-27(18-24)20-9-13-30-14-10-20;1-20(2)21(3,4)27-22(26-20)17-13-18(15-5-9-23-10-6-15)25-19(14-17)16-7-11-24-12-8-16;13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-18H;5-14H,1-4H3;1-8H
• InChIKey: FVXTVKFIJIQMKK-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.61
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158157994) is 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Brc1cccc(-c2cccc(-c3cc(-c4ccncc4)nc(-c4ccncc4)c3)c2)c1.Brc1cccc(-c2cccc(Br)c2)c1.CC1(C)OB(c2cc(-c3ccncc3)nc(-c3ccncc3)c2)OC1(C)C.

What is the InChIKey of 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is FVXTVKFIJIQMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrN3.C21H22BN3O2.C12H8Br2/c28-25-6-2-5-23(16-25)21-3-1-4-22(15-21)24-17-26(19-7-11-29-12-8-19)31-27(18-24)20-9-13-30-14-10-20;1-20(2)21(3,4)27-22(26-20)17-13-18(15-5-9-23-10-6-15)25-19(14-17)16-7-11-24-12-8-16;13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-18H;5-14H,1-4H3;1-8H.

What are the key properties of 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1135.61 g/mol, XLogP of 15.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158157994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).