2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine

C42H44BBrN2O2 — CID 157063490

IUPAC2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine
SMILESCc1cc(C)cc(-c2cccc(-c3nccc(C)c3C)c2)c1.Cc1cc(C)cc(B(O)O)c1.Cc1ccnc(-c2cccc(Br)c2)c1C
InChIInChI=1S/C21H21N.C13H12BrN.C8H11BO2/c1-14-10-15(2)12-20(11-14)18-6-5-7-19(13-18)21-17(4)16(3)8-9-22-21;1-9-6-7-15-13(10(9)2)11-4-3-5-12(14)8-11;1-6-3-7(2)5-8(4-6)9(10)11/h5-13H,1-4H3;3-8H,1-2H3;3-5,10-11H,1-2H3
InChIKeyABPGHFGEVNVIJT-UHFFFAOYSA-N
MW699.54 g/mol
LogP9.76
Rot. Bonds4

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

2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine (PubChem CID 157063490) has the molecular formula C42H44BBrN2O2 and a molecular weight of 699.54 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine
PubChem CID157063490
Molecular FormulaC42H44BBrN2O2
Molecular Weight699.54 g/mol
Exact Mass698.27
IUPAC Name2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine
SMILESCc1cc(C)cc(-c2cccc(-c3nccc(C)c3C)c2)c1.Cc1cc(C)cc(B(O)O)c1.Cc1ccnc(-c2cccc(Br)c2)c1C
InChIInChI=1S/C21H21N.C13H12BrN.C8H11BO2/c1-14-10-15(2)12-20(11-14)18-6-5-7-19(13-18)21-17(4)16(3)8-9-22-21;1-9-6-7-15-13(10(9)2)11-4-3-5-12(14)8-11;1-6-3-7(2)5-8(4-6)9(10)11/h5-13H,1-4H3;3-8H,1-2H3;3-5,10-11H,1-2H3
InChIKeyABPGHFGEVNVIJT-UHFFFAOYSA-N
XLogP9.76
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.54
LogP ≤ 59.76
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

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Pyridine, 2,2'-(5-bromo-1,3-phenylene)bis-
CID 11007216
4,6-Bis(4-bromophenyl)-2,2'-bipyridine
CID 68594727
(3,5-Di(pyridin-2-yl)phenyl)boronic acid
CID 71710985
5-Bromo-3-methyl-2-[5-methyl-6-(3-methyl-4-pyridin-3-ylphenyl)-3-pyridinyl]pyridine
CID 101564330
6'-(3-Bromo-phenyl)-2'-methyl-6-trifluoromethyl-[3,4']bipyridinyl
CID 67393554
3-[3-[3-(3-Bromophenyl)-5-[3-[5-(trifluoromethyl)pyridin-3-yl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 89986864
5-[2-[3-[2-(4-Fluorophenyl)phenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-phenylpyridine
CID 134191312
1-Benzyl-2-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730976
(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
3-Bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 159418327

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine?
The IUPAC name of 2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine (CID 157063490) is 2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine.
What is the SMILES notation for 2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine?
The canonical SMILES for 2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine is Cc1cc(C)cc(-c2cccc(-c3nccc(C)c3C)c2)c1.Cc1cc(C)cc(B(O)O)c1.Cc1ccnc(-c2cccc(Br)c2)c1C.
What is the InChIKey of 2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine?
The InChIKey is ABPGHFGEVNVIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N.C13H12BrN.C8H11BO2/c1-14-10-15(2)12-20(11-14)18-6-5-7-19(13-18)21-17(4)16(3)8-9-22-21;1-9-6-7-15-13(10(9)2)11-4-3-5-12(14)8-11;1-6-3-7(2)5-8(4-6)9(10)11/h5-13H,1-4H3;3-8H,1-2H3;3-5,10-11H,1-2H3.
What are the key properties of 2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine?
2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine has a molecular weight of 699.54 g/mol, XLogP of 9.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine is sourced from PubChem (CID 157063490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).