2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid

C49H55BBr2N4O2 — CID 158271684

IUPAC2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
SMILESCc1cccc(-c2cc(C)c(C)cn2)c1.Cc1cccc(-c2nccc(C)c2C)c1.Cc1cccc(B(O)O)c1.Cc1ccnc(Br)c1C.Cc1cnc(Br)cc1C
InChIInChI=1S/2C14H15N.C7H9BO2.2C7H8BrN/c1-10-5-4-6-13(7-10)14-8-11(2)12(3)9-15-14;1-10-5-4-6-13(9-10)14-12(3)11(2)7-8-15-14;1-6-3-2-4-7(5-6)8(9)10;1-5-3-7(8)9-4-6(5)2;1-5-3-4-9-7(8)6(5)2/h2*4-9H,1-3H3;2-5,9-10H,1H3;2*3-4H,1-2H3
InChIKeyGJCMIYNQZIZGDZ-UHFFFAOYSA-N
MW902.62 g/mol
LogP11.94
Rot. Bonds3

About 2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid

2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid (PubChem CID 158271684) has the molecular formula C49H55BBr2N4O2 and a molecular weight of 902.62 g/mol. Its IUPAC name is 2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid.

Molecular Properties

Compound Name2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
PubChem CID158271684
Molecular FormulaC49H55BBr2N4O2
Molecular Weight902.62 g/mol
Exact Mass900.28
IUPAC Name2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
SMILESCc1cccc(-c2cc(C)c(C)cn2)c1.Cc1cccc(-c2nccc(C)c2C)c1.Cc1cccc(B(O)O)c1.Cc1ccnc(Br)c1C.Cc1cnc(Br)cc1C
InChIInChI=1S/2C14H15N.C7H9BO2.2C7H8BrN/c1-10-5-4-6-13(7-10)14-8-11(2)12(3)9-15-14;1-10-5-4-6-13(9-10)14-12(3)11(2)7-8-15-14;1-6-3-2-4-7(5-6)8(9)10;1-5-3-7(8)9-4-6(5)2;1-5-3-4-9-7(8)6(5)2/h2*4-9H,1-3H3;2-5,9-10H,1H3;2*3-4H,1-2H3
InChIKeyGJCMIYNQZIZGDZ-UHFFFAOYSA-N
XLogP11.94
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.62
LogP ≤ 511.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid with MolForge

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Related Compounds

Pyridoclax
CID 92042827
3,3',5,5'-Tetra(pyrid-2-yl)-1,1'-biphenyl
CID 21024809
2~4~,3~4~,4~4~-(Benzene-1,3,5-triyl)tri(1~2~,2~2~:2~6~,3~2~-terpyridine)
CID 57701768
1,3-Bis[3,5-di(pyridin-3-yl)phenyl]benzene
CID 59629344
Tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane
CID 88865206
4-(6-Bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine
CID 90918546
5-Bromo-3-methyl-2-[5-methyl-6-(3-methyl-4-pyridin-3-ylphenyl)-3-pyridinyl]pyridine
CID 101564330
1,3,5-Tris(6-(3-(pyridin-3-yl)phenyl)pyridin-2-yl)benzene
CID 102128661
2-Bromo-6-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridine
CID 57795056
2-Bromo-6-[2-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridine
CID 87578774
5-[3-[3-(3,5-Dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]-2-(fluoromethyl)pyridine
CID 118041844
2-(5-Methyl-6-pyridin-3-yl-3-pyridinyl)-3-(2-phenylethenyl)-5-pyridin-3-ylpyridine
CID 137704776

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid?
The IUPAC name of 2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid (CID 158271684) is 2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid.
What is the SMILES notation for 2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid?
The canonical SMILES for 2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid is Cc1cccc(-c2cc(C)c(C)cn2)c1.Cc1cccc(-c2nccc(C)c2C)c1.Cc1cccc(B(O)O)c1.Cc1ccnc(Br)c1C.Cc1cnc(Br)cc1C.
What is the InChIKey of 2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid?
The InChIKey is GJCMIYNQZIZGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15N.C7H9BO2.2C7H8BrN/c1-10-5-4-6-13(7-10)14-8-11(2)12(3)9-15-14;1-10-5-4-6-13(9-10)14-12(3)11(2)7-8-15-14;1-6-3-2-4-7(5-6)8(9)10;1-5-3-7(8)9-4-6(5)2;1-5-3-4-9-7(8)6(5)2/h2*4-9H,1-3H3;2-5,9-10H,1H3;2*3-4H,1-2H3.
What are the key properties of 2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid?
2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid has a molecular weight of 902.62 g/mol, XLogP of 11.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid is sourced from PubChem (CID 158271684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).