2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine

C36H28BBrF4N2O2 — CID 158178789

IUPAC2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine
SMILESCc1ccc(-c2cccc(-c3ccc(F)cc3F)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C18H13F2N.C12H10BrN.C6H5BF2O2/c1-12-5-8-18(21-11-12)14-4-2-3-13(9-14)16-7-6-15(19)10-17(16)20;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-4-1-2-5(7(10)11)6(9)3-4/h2-11H,1H3;2-8H,1H3;1-3,10-11H
InChIKeyFYIAUTGEVWQCAW-UHFFFAOYSA-N
MW687.34 g/mol
LogP8.47
Rot. Bonds4

About 2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine

2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine (PubChem CID 158178789) has the molecular formula C36H28BBrF4N2O2 and a molecular weight of 687.34 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine
PubChem CID158178789
Molecular FormulaC36H28BBrF4N2O2
Molecular Weight687.34 g/mol
Exact Mass686.14
IUPAC Name2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine
SMILESCc1ccc(-c2cccc(-c3ccc(F)cc3F)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C18H13F2N.C12H10BrN.C6H5BF2O2/c1-12-5-8-18(21-11-12)14-4-2-3-13(9-14)16-7-6-15(19)10-17(16)20;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-4-1-2-5(7(10)11)6(9)3-4/h2-11H,1H3;2-8H,1H3;1-3,10-11H
InChIKeyFYIAUTGEVWQCAW-UHFFFAOYSA-N
XLogP8.47
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.34
LogP ≤ 58.47
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

6-(4-Bromophenyl)-4-(4-fluorophenyl)-2,2'-bipyridine
CID 73891082
2-(4-Bromo-2'-(5-fluoropyridin-2-yl)-4'-(trimethylsilyl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908956
2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
Pyridine, 2,2'-(5-bromo-1,3-phenylene)bis-
CID 11007216
2-[3-[2,5-Diphenyl-4-(2,3,4,6-tetrafluoro-5-pyridin-2-ylphenyl)phenyl]-2,4,5,6-tetrafluorophenyl]pyridine
CID 59609340
2-[3-[2,5-Bis(2-methylphenyl)-4-(2,3,4,6-tetrafluoro-5-pyridin-2-ylphenyl)phenyl]-2,4,5,6-tetrafluorophenyl]pyridine
CID 59609432
5-Bromo-2-[5-(5-bromo-2-pyridinyl)-2,4-difluorophenyl]pyridine
CID 59621408
5-[2-[3,5-Bis[2-[6-(2,4-difluorophenyl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-(2,4-difluorophenyl)pyridine
CID 59657003
6'-(3-Bromo-phenyl)-2'-methyl-6-trifluoromethyl-[3,4']bipyridinyl
CID 67393554
5-[2-[4-(4-Ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine
CID 67947653
3-(3-Bromophenyl)-2-[4-[[4-[3-(3-bromophenyl)-2-pyridinyl]-2-fluorophenyl]methylsulfonylmethyl]-3-fluorophenyl]pyridine
CID 69879495
5-[4-(4-Ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine
CID 88512446

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine?
The IUPAC name of 2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine (CID 158178789) is 2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine.
What is the SMILES notation for 2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine?
The canonical SMILES for 2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine is Cc1ccc(-c2cccc(-c3ccc(F)cc3F)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1ccc(F)cc1F.
What is the InChIKey of 2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine?
The InChIKey is FYIAUTGEVWQCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N.C12H10BrN.C6H5BF2O2/c1-12-5-8-18(21-11-12)14-4-2-3-13(9-14)16-7-6-15(19)10-17(16)20;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-4-1-2-5(7(10)11)6(9)3-4/h2-11H,1H3;2-8H,1H3;1-3,10-11H.
What are the key properties of 2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine?
2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine has a molecular weight of 687.34 g/mol, XLogP of 8.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine is sourced from PubChem (CID 158178789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).