3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C19H20BNO2 — CID 163817382

IUPAC3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ncccc2C#Cc2ccccc2)OC1(C)C
InChIInChI=1S/C19H20BNO2/c1-18(2)19(3,4)23-20(22-18)17-16(11-8-14-21-17)13-12-15-9-6-5-7-10-15/h5-11,14H,1-4H3
InChIKeyNSMLWNKBEVPNMY-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.78
Rot. Bonds1

About 3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 163817382) has the molecular formula C19H20BNO2 and a molecular weight of 305.19 g/mol. Its IUPAC name is 3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID163817382
Molecular FormulaC19H20BNO2
Molecular Weight305.19 g/mol
Exact Mass305.16
IUPAC Name3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ncccc2C#Cc2ccccc2)OC1(C)C
InChIInChI=1S/C19H20BNO2/c1-18(2)19(3,4)23-20(22-18)17-16(11-8-14-21-17)13-12-15-9-6-5-7-10-15/h5-11,14H,1-4H3
InChIKeyNSMLWNKBEVPNMY-UHFFFAOYSA-N
XLogP2.78
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 163817382) is 3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ncccc2C#Cc2ccccc2)OC1(C)C.
What is the InChIKey of 3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is NSMLWNKBEVPNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BNO2/c1-18(2)19(3,4)23-20(22-18)17-16(11-8-14-21-17)13-12-15-9-6-5-7-10-15/h5-11,14H,1-4H3.
What are the key properties of 3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 305.19 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 163817382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).