5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C36H55B4BrN4O8 — CID 158498044

About 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158498044) has the molecular formula C36H55B4BrN4O8 and a molecular weight of 795.01 g/mol. Its IUPAC name is 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;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: 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158498044
• Molecular Formula: C36H55B4BrN4O8
• Molecular Weight: 795.01 g/mol
• Exact Mass: 794.36
• IUPAC Name: 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cncc(C#N)c2)OC1(C)C.CC1(C)OBOC1(C)C.N#Cc1cncc(Br)c1
• InChI: InChI=1S/C12H24B2O4.C12H15BN2O2.C6H13BO2.C6H3BrN2/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)17-13(16-11)10-5-9(6-14)7-15-8-10;1-5(2)6(3,4)9-7-8-5;7-6-1-5(2-8)3-9-4-6/h1-8H3;5,7-8H,1-4H3;7H,1-4H3;1,3-4H
• InChIKey: HJNPQHIOBHLSPB-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 147.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.01
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;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 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158498044) is 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;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 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;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 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cncc(C#N)c2)OC1(C)C.CC1(C)OBOC1(C)C.N#Cc1cncc(Br)c1.

What is the InChIKey of 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HJNPQHIOBHLSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C12H15BN2O2.C6H13BO2.C6H3BrN2/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)17-13(16-11)10-5-9(6-14)7-15-8-10;1-5(2)6(3,4)9-7-8-5;7-6-1-5(2-8)3-9-4-6/h1-8H3;5,7-8H,1-4H3;7H,1-4H3;1,3-4H.

What are the key properties of 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;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 795.01 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyridine-3-carbonitrile;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile;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 158498044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).