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

C21H21BClNO2 — CID 135058202

IUPAC3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine
SMILESCC1(C)OB(c2ccc3ccccc3c2-c2ncccc2Cl)OC1(C)C
InChIInChI=1S/C21H21BClNO2/c1-20(2)21(3,4)26-22(25-20)16-12-11-14-8-5-6-9-15(14)18(16)19-17(23)10-7-13-24-19/h5-13H,1-4H3
InChIKeyQNEGBYAWHKXMOF-UHFFFAOYSA-N
MW365.67 g/mol
LogP4.85
Rot. Bonds2

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

3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine (PubChem CID 135058202) has the molecular formula C21H21BClNO2 and a molecular weight of 365.67 g/mol. Its IUPAC name is 3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine.

Molecular Properties

Compound Name3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine
PubChem CID135058202
Molecular FormulaC21H21BClNO2
Molecular Weight365.67 g/mol
Exact Mass365.14
IUPAC Name3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine
SMILESCC1(C)OB(c2ccc3ccccc3c2-c2ncccc2Cl)OC1(C)C
InChIInChI=1S/C21H21BClNO2/c1-20(2)21(3,4)26-22(25-20)16-12-11-14-8-5-6-9-15(14)18(16)19-17(23)10-7-13-24-19/h5-13H,1-4H3
InChIKeyQNEGBYAWHKXMOF-UHFFFAOYSA-N
XLogP4.85
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.67
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786526
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 53482118
7-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 16218076
4-Chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 53363436
2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 57668831
6-Chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 66668018
6-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)quinoline
CID 123559741
8-Chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 137700799
4-Chloro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 140881816
1-Chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 121231084
8-[4,5-Difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398676
8-[2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398677

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine?
The IUPAC name of 3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine (CID 135058202) is 3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine.
What is the SMILES notation for 3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine?
The canonical SMILES for 3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine is CC1(C)OB(c2ccc3ccccc3c2-c2ncccc2Cl)OC1(C)C.
What is the InChIKey of 3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine?
The InChIKey is QNEGBYAWHKXMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BClNO2/c1-20(2)21(3,4)26-22(25-20)16-12-11-14-8-5-6-9-15(14)18(16)19-17(23)10-7-13-24-19/h5-13H,1-4H3.
What are the key properties of 3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine?
3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine has a molecular weight of 365.67 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]pyridine is sourced from PubChem (CID 135058202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).