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

C36H30BBrF2N2O2 — CID 158800539

IUPAC2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine
SMILESCc1ccc(-c2cccc(-c3ccc(F)cc3)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C18H14FN.C12H10BrN.C6H6BFO2/c1-13-5-10-18(20-12-13)16-4-2-3-15(11-16)14-6-8-17(19)9-7-14;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-6-3-1-5(2-4-6)7(9)10/h2-12H,1H3;2-8H,1H3;1-4,9-10H
InChIKeyITKTVEPEQSBYOG-UHFFFAOYSA-N
MW651.36 g/mol
LogP8.19
Rot. Bonds4

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

2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine (PubChem CID 158800539) has the molecular formula C36H30BBrF2N2O2 and a molecular weight of 651.36 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine
PubChem CID158800539
Molecular FormulaC36H30BBrF2N2O2
Molecular Weight651.36 g/mol
Exact Mass650.16
IUPAC Name2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine
SMILESCc1ccc(-c2cccc(-c3ccc(F)cc3)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C18H14FN.C12H10BrN.C6H6BFO2/c1-13-5-10-18(20-12-13)16-4-2-3-15(11-16)14-6-8-17(19)9-7-14;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-6-3-1-5(2-4-6)7(9)10/h2-12H,1H3;2-8H,1H3;1-4,9-10H
InChIKeyITKTVEPEQSBYOG-UHFFFAOYSA-N
XLogP8.19
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.36
LogP ≤ 58.19
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
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
2,2'-(5,5'-Difluoro-3,3'-dimethyl-[1,1'-biphenyl]-2,2'-diyl)dipyridine
CID 155908914
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-Bromo-6-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridine
CID 57795056
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-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-(4-fluorophenyl)pyridine
CID 59657001
5-[(E)-2-[3,5-bis(4-methylphenyl)phenyl]ethenyl]-2-(2,4-difluorophenyl)pyridine
CID 60022761
6'-(3-Bromo-phenyl)-2'-methyl-6-trifluoromethyl-[3,4']bipyridinyl
CID 67393554

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine?
The IUPAC name of 2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine (CID 158800539) is 2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine.
What is the SMILES notation for 2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine?
The canonical SMILES for 2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine is Cc1ccc(-c2cccc(-c3ccc(F)cc3)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1ccc(F)cc1.
What is the InChIKey of 2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine?
The InChIKey is ITKTVEPEQSBYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN.C12H10BrN.C6H6BFO2/c1-13-5-10-18(20-12-13)16-4-2-3-15(11-16)14-6-8-17(19)9-7-14;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-6-3-1-5(2-4-6)7(9)10/h2-12H,1H3;2-8H,1H3;1-4,9-10H.
What are the key properties of 2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine?
2-(3-bromophenyl)-5-methylpyridine;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine has a molecular weight of 651.36 g/mol, XLogP of 8.19, 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;(4-fluorophenyl)boronic acid;2-[3-(4-fluorophenyl)phenyl]-5-methylpyridine is sourced from PubChem (CID 158800539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).