2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine

C42H44BBrN2O2 — CID 161100488

IUPAC2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine
SMILESBrc1cccc(-c2ccccn2)c1.CCc1cc(CC)cc(-c2cccc(-c3ccccn3)c2)c1.CCc1cc(CC)cc(B(O)O)c1
InChIInChI=1S/C21H21N.C11H8BrN.C10H15BO2/c1-3-16-12-17(4-2)14-20(13-16)18-8-7-9-19(15-18)21-10-5-6-11-22-21;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;1-3-8-5-9(4-2)7-10(6-8)11(12)13/h5-15H,3-4H2,1-2H3;1-8H;5-7,12-13H,3-4H2,1-2H3
InChIKeyUIIVACCPPUNSNC-UHFFFAOYSA-N
MW699.54 g/mol
LogP9.54
Rot. Bonds8

About 2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine

2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine (PubChem CID 161100488) has the molecular formula C42H44BBrN2O2 and a molecular weight of 699.54 g/mol. Its IUPAC name is 2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine
PubChem CID161100488
Molecular FormulaC42H44BBrN2O2
Molecular Weight699.54 g/mol
Exact Mass698.27
IUPAC Name2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine
SMILESBrc1cccc(-c2ccccn2)c1.CCc1cc(CC)cc(-c2cccc(-c3ccccn3)c2)c1.CCc1cc(CC)cc(B(O)O)c1
InChIInChI=1S/C21H21N.C11H8BrN.C10H15BO2/c1-3-16-12-17(4-2)14-20(13-16)18-8-7-9-19(15-18)21-10-5-6-11-22-21;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;1-3-8-5-9(4-2)7-10(6-8)11(12)13/h5-15H,3-4H2,1-2H3;1-8H;5-7,12-13H,3-4H2,1-2H3
InChIKeyUIIVACCPPUNSNC-UHFFFAOYSA-N
XLogP9.54
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.54
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-2,5-diphenylpyridin-1-ium iodide
CID 177656488
Pyridine, 2,2'-(5-bromo-1,3-phenylene)bis-
CID 11007216
4,6-Bis(4-bromophenyl)-2,2'-bipyridine
CID 68594727
(3,5-Di(pyridin-2-yl)phenyl)boronic acid
CID 71710985
5-Bromo-3-methyl-2-[5-methyl-6-(3-methyl-4-pyridin-3-ylphenyl)-3-pyridinyl]pyridine
CID 101564330
6'-(3-Bromo-phenyl)-2'-methyl-6-trifluoromethyl-[3,4']bipyridinyl
CID 67393554
3-[3-[3-(3-Bromophenyl)-5-[3-[5-(trifluoromethyl)pyridin-3-yl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 89986864
5-[2-[3-[2-(4-Fluorophenyl)phenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-phenylpyridine
CID 134191312
1-Benzyl-2-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730976
(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
3-Bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 159418327

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine?
The IUPAC name of 2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine (CID 161100488) is 2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine.
What is the SMILES notation for 2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine?
The canonical SMILES for 2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine is Brc1cccc(-c2ccccn2)c1.CCc1cc(CC)cc(-c2cccc(-c3ccccn3)c2)c1.CCc1cc(CC)cc(B(O)O)c1.
What is the InChIKey of 2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine?
The InChIKey is UIIVACCPPUNSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N.C11H8BrN.C10H15BO2/c1-3-16-12-17(4-2)14-20(13-16)18-8-7-9-19(15-18)21-10-5-6-11-22-21;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;1-3-8-5-9(4-2)7-10(6-8)11(12)13/h5-15H,3-4H2,1-2H3;1-8H;5-7,12-13H,3-4H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine?
2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine has a molecular weight of 699.54 g/mol, XLogP of 9.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine is sourced from PubChem (CID 161100488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).