(3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde

C45H41B2Br2Cl4N3O10 — CID 161371094

About (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde

(3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde (PubChem CID 161371094) has the molecular formula C45H41B2Br2Cl4N3O10 and a molecular weight of 1107.08 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde
• PubChem CID: 161371094
• Molecular Formula: C45H41B2Br2Cl4N3O10
• Molecular Weight: 1107.08 g/mol
• Exact Mass: 1103.01
• IUPAC Name: (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde
• SMILES: COc1nc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2Cl)ccc1C=O.COc1nc(-c2cccc(Br)c2Cl)ccc1C=O.COc1nc(Cl)ccc1C=O.OB(O)c1cccc(Br)c1Cl
• InChI: InChI=1S/C19H21BClNO4.C13H9BrClNO2.C7H6ClNO2.C6H5BBrClO2/c1-18(2)19(3,4)26-20(25-18)14-8-6-7-13(16(14)21)15-10-9-12(11-23)17(22-15)24-5;1-18-13-8(7-17)5-6-11(16-13)9-3-2-4-10(14)12(9)15;1-11-7-5(4-10)2-3-6(8)9-7;8-5-3-1-2-4(6(5)9)7(10)11/h6-11H,1-5H3;2-7H,1H3;2-4H,1H3;1-3,10-11H
• InChIKey: VQLUQBKTRPXZGR-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 176.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.08
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde?

The IUPAC name of (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde (CID 161371094) is (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde.

What is the SMILES notation for (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde?

The canonical SMILES for (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde is COc1nc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2Cl)ccc1C=O.COc1nc(-c2cccc(Br)c2Cl)ccc1C=O.COc1nc(Cl)ccc1C=O.OB(O)c1cccc(Br)c1Cl.

What is the InChIKey of (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde?

The InChIKey is VQLUQBKTRPXZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BClNO4.C13H9BrClNO2.C7H6ClNO2.C6H5BBrClO2/c1-18(2)19(3,4)26-20(25-18)14-8-6-7-13(16(14)21)15-10-9-12(11-23)17(22-15)24-5;1-18-13-8(7-17)5-6-11(16-13)9-3-2-4-10(14)12(9)15;1-11-7-5(4-10)2-3-6(8)9-7;8-5-3-1-2-4(6(5)9)7(10)11/h6-11H,1-5H3;2-7H,1H3;2-4H,1H3;1-3,10-11H.

What are the key properties of (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde?

(3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 1107.08 g/mol, XLogP of 9.85, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromo-2-chlorophenyl)boronic acid;6-(3-bromo-2-chlorophenyl)-2-methoxypyridine-3-carbaldehyde;6-chloro-2-methoxypyridine-3-carbaldehyde;6-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 161371094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).