2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid

C56H82B3BrN4O4 — CID 159955001

About 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid

2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid (PubChem CID 159955001) has the molecular formula C56H82B3BrN4O4 and a molecular weight of 987.64 g/mol. Its IUPAC name is 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid.

Molecular Properties

• Compound Name: 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
• PubChem CID: 159955001
• Molecular Formula: C56H82B3BrN4O4
• Molecular Weight: 987.64 g/mol
• Exact Mass: 986.58
• IUPAC Name: 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
• SMILES: CB(O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CB(O)N1CC=C(c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)CC1.CC(C)(C)c1cc(-c2cccc(Br)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C25H35BN2O.C19H24BrN.C12H23B2NO3/c1-24(2,3)20-15-19(16-21(17-20)25(4,5)6)23-10-8-9-22(27-23)18-11-13-28(14-12-18)26(7)29;1-18(2,3)14-10-13(11-15(12-14)19(4,5)6)16-8-7-9-17(20)21-16;1-11(2)12(3,4)18-14(17-11)10-6-8-15(9-7-10)13(5)16/h8-11,15-17,29H,12-14H2,1-7H3;7-12H,1-6H3;6,16H,7-9H2,1-5H3
• InChIKey: OCPHUXNVCRWYJF-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 91.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.64
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The IUPAC name of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid (CID 159955001) is 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid.

What is the SMILES notation for 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The canonical SMILES for 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid is CB(O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CB(O)N1CC=C(c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)CC1.CC(C)(C)c1cc(-c2cccc(Br)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

The InChIKey is OCPHUXNVCRWYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BN2O.C19H24BrN.C12H23B2NO3/c1-24(2,3)20-15-19(16-21(17-20)25(4,5)6)23-10-8-9-22(27-23)18-11-13-28(14-12-18)26(7)29;1-18(2,3)14-10-13(11-15(12-14)19(4,5)6)16-8-7-9-17(20)21-16;1-11(2)12(3,4)18-14(17-11)10-6-8-15(9-7-10)13(5)16/h8-11,15-17,29H,12-14H2,1-7H3;7-12H,1-6H3;6,16H,7-9H2,1-5H3.

What are the key properties of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid?

2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid has a molecular weight of 987.64 g/mol, XLogP of 13.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;[4-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid is sourced from PubChem (CID 159955001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).