2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine

C33H38BBrFN2O2+ — CID 159066166

IUPAC2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine
SMILESBrC1=[C+]C=CC=N1.Cc1cc(-c2ccccn2)cc(C)c1C.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F
InChIInChI=1S/C14H20BFO2.C14H15N.C5H3BrN/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15;1-10-8-13(9-11(2)12(10)3)14-6-4-5-7-15-14;6-5-3-1-2-4-7-5/h7-8H,1-6H3;4-9H,1-3H3;1-2,4H/q;;+1
InChIKeyJZBSDVVDIPIQPG-UHFFFAOYSA-N
MW604.39 g/mol
LogP8.08
Rot. Bonds2

About 2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine

2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine (PubChem CID 159066166) has the molecular formula C33H38BBrFN2O2+ and a molecular weight of 604.39 g/mol. Its IUPAC name is 2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine.

Molecular Properties

Compound Name2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine
PubChem CID159066166
Molecular FormulaC33H38BBrFN2O2+
Molecular Weight604.39 g/mol
Exact Mass603.22
IUPAC Name2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine
SMILESBrC1=[C+]C=CC=N1.Cc1cc(-c2ccccn2)cc(C)c1C.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F
InChIInChI=1S/C14H20BFO2.C14H15N.C5H3BrN/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15;1-10-8-13(9-11(2)12(10)3)14-6-4-5-7-15-14;6-5-3-1-2-4-7-5/h7-8H,1-6H3;4-9H,1-3H3;1-2,4H/q;;+1
InChIKeyJZBSDVVDIPIQPG-UHFFFAOYSA-N
XLogP8.08
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.39
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6,6'-(4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908883
2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
2,2'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoro-4-methylpyridine)
CID 155908959
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908967
8-[5-Fluoro-4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398674
2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine
CID 166448789
5-Bromo-3-methyl-2-[5-methyl-6-(3-methyl-4-pyridin-3-ylphenyl)-3-pyridinyl]pyridine
CID 101564330
2-(2,6-Difluorophenyl)-5-(3,3,4,4-tetramethyl-1lambda3,2,5-bromadioxolan-1-yl)pyridine
CID 88918296
2-(3-Fluorophenyl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 90182489
2-(2,4-Difluorophenyl)-5-(2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 131737228
5-(3-Fluorophenyl)-4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 140838545
4-Methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]pyridine
CID 140838577

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine?
The IUPAC name of 2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine (CID 159066166) is 2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine.
What is the SMILES notation for 2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine?
The canonical SMILES for 2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine is BrC1=[C+]C=CC=N1.Cc1cc(-c2ccccn2)cc(C)c1C.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F.
What is the InChIKey of 2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine?
The InChIKey is JZBSDVVDIPIQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFO2.C14H15N.C5H3BrN/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15;1-10-8-13(9-11(2)12(10)3)14-6-4-5-7-15-14;6-5-3-1-2-4-7-5/h7-8H,1-6H3;4-9H,1-3H3;1-2,4H/q;;+1.
What are the key properties of 2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine?
2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine has a molecular weight of 604.39 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3H-pyridin-3-ylium;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,4,5-trimethylphenyl)pyridine is sourced from PubChem (CID 159066166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).