2-(5-bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C52H70B3BrClN5O14 — CID 162026645

About 2-(5-bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(5-bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162026645) has the molecular formula C52H70B3BrClN5O14 and a molecular weight of 1136.95 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;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-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 162026645
• Molecular Formula: C52H70B3BrClN5O14
• Molecular Weight: 1136.95 g/mol
• Exact Mass: 1135.41
• IUPAC Name: 2-(5-bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(O)c1ccc(-c2ccnc(C(=O)O)c2)cn1.CC(C)(O)c1ccc(Br)cn1.CC(C)OC(=O)c1cc(B(O)O)ccn1.CC(C)OC(=O)c1cc(Cl)ccn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C14H14N2O3.C12H24B2O4.C9H12BNO4.C9H10ClNO2.C8H10BrNO/c1-14(2,19)12-4-3-10(8-16-12)9-5-6-15-11(7-9)13(17)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)15-9(12)8-5-7(10(13)14)3-4-11-8;1-6(2)13-9(12)8-5-7(10)3-4-11-8;1-8(2,11)7-4-3-6(9)5-10-7/h3-8,19H,1-2H3,(H,17,18);1-8H3;3-6,13-14H,1-2H3;3-6H,1-2H3;3-5,11H,1-2H3
• InChIKey: YVLRFVFYQKXSLE-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 272.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.95
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;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-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162026645) is 2-(5-bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;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-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;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-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(O)c1ccc(-c2ccnc(C(=O)O)c2)cn1.CC(C)(O)c1ccc(Br)cn1.CC(C)OC(=O)c1cc(B(O)O)ccn1.CC(C)OC(=O)c1cc(Cl)ccn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of 2-(5-bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is YVLRFVFYQKXSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3.C12H24B2O4.C9H12BNO4.C9H10ClNO2.C8H10BrNO/c1-14(2,19)12-4-3-10(8-16-12)9-5-6-15-11(7-9)13(17)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)15-9(12)8-5-7(10(13)14)3-4-11-8;1-6(2)13-9(12)8-5-7(10)3-4-11-8;1-8(2,11)7-4-3-6(9)5-10-7/h3-8,19H,1-2H3,(H,17,18);1-8H3;3-6,13-14H,1-2H3;3-6H,1-2H3;3-5,11H,1-2H3.

What are the key properties of 2-(5-bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-(5-bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;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 1136.95 g/mol, XLogP of 8.02, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-2-pyridinyl)propan-2-ol;4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyridine-2-carboxylic acid;propan-2-yl 4-chloropyridine-2-carboxylate;(2-propan-2-yloxycarbonyl-4-pyridinyl)boronic acid;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 162026645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).