4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C17H20BNO2 — CID 58526497

IUPAC4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccncc3)cc2)OC1(C)C
InChIInChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14/h5-12H,1-4H3
InChIKeyPTNMCYWJKRZCDE-UHFFFAOYSA-N
MW281.16 g/mol
LogP3.05
Rot. Bonds2

About 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 58526497) has the molecular formula C17H20BNO2 and a molecular weight of 281.16 g/mol. Its IUPAC name is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
PubChem CID58526497
Molecular FormulaC17H20BNO2
Molecular Weight281.16 g/mol
Exact Mass281.16
IUPAC Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccncc3)cc2)OC1(C)C
InChIInChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14/h5-12H,1-4H3
InChIKeyPTNMCYWJKRZCDE-UHFFFAOYSA-N
XLogP3.05
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 58526497) is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.
What is the SMILES notation for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The canonical SMILES for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CC1(C)OB(c2ccc(-c3ccncc3)cc2)OC1(C)C.
What is the InChIKey of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The InChIKey is PTNMCYWJKRZCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14/h5-12H,1-4H3.
What are the key properties of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 281.16 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 58526497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).