2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C42H71B3Br3N3O8 — CID 162259146

About 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162259146) has the molecular formula C42H71B3Br3N3O8 and a molecular weight of 1018.19 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;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-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 162259146
• Molecular Formula: C42H71B3Br3N3O8
• Molecular Weight: 1018.19 g/mol
• Exact Mass: 1015.31
• IUPAC Name: 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cncc(Br)c1.C.C.C.CC(C)(O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(O)c1cncc(Br)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C14H22BNO3.C12H24B2O4.C8H10BrNO.C5H3Br2N.3CH4/c1-12(2,17)10-7-11(9-16-8-10)15-18-13(3,4)14(5,6)19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(2,11)6-3-7(9)5-10-4-6;6-4-1-5(7)3-8-2-4;;;/h7-9,17H,1-6H3;1-8H3;3-5,11H,1-2H3;1-3H;3*1H4
• InChIKey: ZYZOUXLRASJIGW-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 134.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.19
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;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-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162259146) is 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;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-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;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-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cncc(Br)c1.C.C.C.CC(C)(O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(O)c1cncc(Br)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is ZYZOUXLRASJIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO3.C12H24B2O4.C8H10BrNO.C5H3Br2N.3CH4/c1-12(2,17)10-7-11(9-16-8-10)15-18-13(3,4)14(5,6)19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(2,11)6-3-7(9)5-10-4-6;6-4-1-5(7)3-8-2-4;;;/h7-9,17H,1-6H3;1-8H3;3-5,11H,1-2H3;1-3H;3*1H4.

What are the key properties of 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;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 1018.19 g/mol, XLogP of 10.44, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;methane;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;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 162259146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).