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

C36H30BBrF2N2O2 — CID 159143897

IUPAC2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine
SMILESCc1ccc(-c2cccc(-c3ccccc3F)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1ccccc1F
InChIInChI=1S/C18H14FN.C12H10BrN.C6H6BFO2/c1-13-9-10-18(20-12-13)15-6-4-5-14(11-15)16-7-2-3-8-17(16)19;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-6-4-2-1-3-5(6)7(9)10/h2-12H,1H3;2-8H,1H3;1-4,9-10H
InChIKeyKILAKJDUIIWKOP-UHFFFAOYSA-N
MW651.36 g/mol
LogP8.19
Rot. Bonds4

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

2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine (PubChem CID 159143897) has the molecular formula C36H30BBrF2N2O2 and a molecular weight of 651.36 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine
PubChem CID159143897
Molecular FormulaC36H30BBrF2N2O2
Molecular Weight651.36 g/mol
Exact Mass650.16
IUPAC Name2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine
SMILESCc1ccc(-c2cccc(-c3ccccc3F)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1ccccc1F
InChIInChI=1S/C18H14FN.C12H10BrN.C6H6BFO2/c1-13-9-10-18(20-12-13)15-6-4-5-14(11-15)16-7-2-3-8-17(16)19;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-6-4-2-1-3-5(6)7(9)10/h2-12H,1H3;2-8H,1H3;1-4,9-10H
InChIKeyKILAKJDUIIWKOP-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine?
The IUPAC name of 2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine (CID 159143897) is 2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine.
What is the SMILES notation for 2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine?
The canonical SMILES for 2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine is Cc1ccc(-c2cccc(-c3ccccc3F)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.OB(O)c1ccccc1F.
What is the InChIKey of 2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine?
The InChIKey is KILAKJDUIIWKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN.C12H10BrN.C6H6BFO2/c1-13-9-10-18(20-12-13)15-6-4-5-14(11-15)16-7-2-3-8-17(16)19;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;8-6-4-2-1-3-5(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;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine?
2-(3-bromophenyl)-5-methylpyridine;(2-fluorophenyl)boronic acid;2-[3-(2-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;(2-fluorophenyl)boronic acid;2-[3-(2-fluorophenyl)phenyl]-5-methylpyridine is sourced from PubChem (CID 159143897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).