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

C36H28BBrF4N2O2 — CID 158855254

IUPAC2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine
SMILESCc1ccc(-c2cccc(-c3cccc(F)c3F)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1cccc(F)c1F
InChIInChI=1S/C18H13F2N.C12H10BrN.C6H5BF2O2/c1-12-8-9-17(21-11-12)14-5-2-4-13(10-14)15-6-3-7-16(19)18(15)20;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-5-3-1-2-4(6(5)9)7(10)11/h2-11H,1H3;2-8H,1H3;1-3,10-11H
InChIKeyIZYSMOAQBRQLPW-UHFFFAOYSA-N
MW687.34 g/mol
LogP8.47
Rot. Bonds4

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

2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine (PubChem CID 158855254) has the molecular formula C36H28BBrF4N2O2 and a molecular weight of 687.34 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine
PubChem CID158855254
Molecular FormulaC36H28BBrF4N2O2
Molecular Weight687.34 g/mol
Exact Mass686.14
IUPAC Name2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine
SMILESCc1ccc(-c2cccc(-c3cccc(F)c3F)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1cccc(F)c1F
InChIInChI=1S/C18H13F2N.C12H10BrN.C6H5BF2O2/c1-12-8-9-17(21-11-12)14-5-2-4-13(10-14)15-6-3-7-16(19)18(15)20;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-5-3-1-2-4(6(5)9)7(10)11/h2-11H,1H3;2-8H,1H3;1-3,10-11H
InChIKeyIZYSMOAQBRQLPW-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine?
The IUPAC name of 2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine (CID 158855254) is 2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine.
What is the SMILES notation for 2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine?
The canonical SMILES for 2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine is Cc1ccc(-c2cccc(-c3cccc(F)c3F)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1cccc(F)c1F.
What is the InChIKey of 2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine?
The InChIKey is IZYSMOAQBRQLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N.C12H10BrN.C6H5BF2O2/c1-12-8-9-17(21-11-12)14-5-2-4-13(10-14)15-6-3-7-16(19)18(15)20;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-5-3-1-2-4(6(5)9)7(10)11/h2-11H,1H3;2-8H,1H3;1-3,10-11H.
What are the key properties of 2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine?
2-(3-bromophenyl)-5-methylpyridine;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-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;(2,3-difluorophenyl)boronic acid;2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine is sourced from PubChem (CID 158855254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).