3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine

C22H18BBrCl2N2O2 — CID 159650313

IUPAC3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine
SMILESBrc1cccnc1.Clc1ccc(-c2cccnc2)cc1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN.C6H6BClO2.C5H4BrN/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10;8-6-3-1-5(2-4-6)7(9)10;6-5-2-1-3-7-4-5/h1-8H;1-4,9-10H;1-4H
InChIKeyMRMCMBPMKAAANE-UHFFFAOYSA-N
MW504.02 g/mol
LogP5.27
Rot. Bonds2

About 3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine

3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine (PubChem CID 159650313) has the molecular formula C22H18BBrCl2N2O2 and a molecular weight of 504.02 g/mol. Its IUPAC name is 3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine.

Molecular Properties

Compound Name3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine
PubChem CID159650313
Molecular FormulaC22H18BBrCl2N2O2
Molecular Weight504.02 g/mol
Exact Mass502.00
IUPAC Name3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine
SMILESBrc1cccnc1.Clc1ccc(-c2cccnc2)cc1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN.C6H6BClO2.C5H4BrN/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10;8-6-3-1-5(2-4-6)7(9)10;6-5-2-1-3-7-4-5/h1-8H;1-4,9-10H;1-4H
InChIKeyMRMCMBPMKAAANE-UHFFFAOYSA-N
XLogP5.27
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.02
LogP ≤ 55.27
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-[1-[(5-Bromo-3-pyridinyl)methyl]piperidin-4-ylidene]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10435300
3-[Chloro-bis-(4-chloro-phenyl)-methyl]-pyridine: (Hydrochloride)
CID 22768057
2-Bromo-3-(4-chlorophenyl)pyridine
CID 71664822
6-(4-Bromophenyl)-4-(3-chlorophenyl)-2,2'-bipyridine
CID 139238579
3-[2-[2-(4-Chlorophenyl)-4-fluorophenyl]-1-pyridin-3-ylethyl]pyridine
CID 67264689
3-[1-[2-(4-Chlorophenyl)-4-fluorophenyl]-2-pyridin-3-ylethyl]pyridine
CID 69286917
3-[2-(4-Chlorophenyl)-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]pyridine
CID 90926194
(NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propylidene]hydroxylamine
CID 136166969
(E)-3-(4-Bromo-phenyl)-3-(4-chloro-2-fluoro-phenyl)-1-(2-methyl-pyridin-4-yl)-propan-1-one oxime
CID 136360031
N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propylidene]hydroxylamine
CID 136385690
4-[5-Bromo-2-(4-fluorophenyl)-3-pyridinyl]-2-chloro-6-methylpyridine
CID 154963221
2-Chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine
CID 159343495

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine?
The IUPAC name of 3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine (CID 159650313) is 3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine.
What is the SMILES notation for 3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine?
The canonical SMILES for 3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine is Brc1cccnc1.Clc1ccc(-c2cccnc2)cc1.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of 3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine?
The InChIKey is MRMCMBPMKAAANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN.C6H6BClO2.C5H4BrN/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10;8-6-3-1-5(2-4-6)7(9)10;6-5-2-1-3-7-4-5/h1-8H;1-4,9-10H;1-4H.
What are the key properties of 3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine?
3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine has a molecular weight of 504.02 g/mol, XLogP of 5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;(4-chlorophenyl)boronic acid;3-(4-chlorophenyl)pyridine is sourced from PubChem (CID 159650313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).