4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine

C20H20BN3O2 — CID 71446578

IUPAC4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine
SMILESCC1(C)COB(c2cc(-c3ccccn3)nc(-c3ccccn3)c2)OC1
InChIInChI=1S/C20H20BN3O2/c1-20(2)13-25-21(26-14-20)15-11-18(16-7-3-5-9-22-16)24-19(12-15)17-8-4-6-10-23-17/h3-12H,13-14H2,1-2H3
InChIKeyWMDYNNOWYILXSJ-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.97
Rot. Bonds3

About 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine (PubChem CID 71446578) has the molecular formula C20H20BN3O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine
PubChem CID71446578
Molecular FormulaC20H20BN3O2
Molecular Weight345.21 g/mol
Exact Mass345.16
IUPAC Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine
SMILESCC1(C)COB(c2cc(-c3ccccn3)nc(-c3ccccn3)c2)OC1
InChIInChI=1S/C20H20BN3O2/c1-20(2)13-25-21(26-14-20)15-11-18(16-7-3-5-9-22-16)24-19(12-15)17-8-4-6-10-23-17/h3-12H,13-14H2,1-2H3
InChIKeyWMDYNNOWYILXSJ-UHFFFAOYSA-N
XLogP2.97
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine with MolForge

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Related Compounds

2,6-dipyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 102315200
[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone
CID 135072391
2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-[2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]pyridine
CID 15448140
2,4,6-tripyridin-2-ylpyrimidine
CID 70005539
4-chloro-2,6-dipyridin-2-ylpyridine;platinum
CID 87267165
4-[6-[6-(2,6-dipyridin-2-yl-4-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2,6-dipyridin-2-ylpyridine
CID 171935887
4-(3,4-dimethylphenyl)-2,6-dipyridin-2-ylpyridine
CID 102129587
2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;4-bromo-2,6-dipyridin-2-ylpyridine
CID 158678440
cobalt;ethane;tris(2-pyridin-2-ylpyridine)
CID 161013986
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine (CID 71446578) is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine is CC1(C)COB(c2cc(-c3ccccn3)nc(-c3ccccn3)c2)OC1.
What is the InChIKey of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine?
The InChIKey is WMDYNNOWYILXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN3O2/c1-20(2)13-25-21(26-14-20)15-11-18(16-7-3-5-9-22-16)24-19(12-15)17-8-4-6-10-23-17/h3-12H,13-14H2,1-2H3.
What are the key properties of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine?
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine has a molecular weight of 345.21 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 71446578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).