2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid

C38H36BBrN2O2 — CID 158177003

IUPAC2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid
SMILESCc1ccc(-c2cccc(-c3ccccc3C)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.Cc1ccccc1B(O)O
InChIInChI=1S/C19H17N.C12H10BrN.C7H9BO2/c1-14-10-11-19(20-13-14)17-8-5-7-16(12-17)18-9-4-3-6-15(18)2;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;1-6-4-2-3-5-7(6)8(9)10/h3-13H,1-2H3;2-8H,1H3;2-5,9-10H,1H3
InChIKeyFYCTZNYVFGGXMZ-UHFFFAOYSA-N
MW643.43 g/mol
LogP8.53
Rot. Bonds4

About 2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid

2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid (PubChem CID 158177003) has the molecular formula C38H36BBrN2O2 and a molecular weight of 643.43 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid
PubChem CID158177003
Molecular FormulaC38H36BBrN2O2
Molecular Weight643.43 g/mol
Exact Mass642.21
IUPAC Name2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid
SMILESCc1ccc(-c2cccc(-c3ccccc3C)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.Cc1ccccc1B(O)O
InChIInChI=1S/C19H17N.C12H10BrN.C7H9BO2/c1-14-10-11-19(20-13-14)17-8-5-7-16(12-17)18-9-4-3-6-15(18)2;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;1-6-4-2-3-5-7(6)8(9)10/h3-13H,1-2H3;2-8H,1H3;2-5,9-10H,1H3
InChIKeyFYCTZNYVFGGXMZ-UHFFFAOYSA-N
XLogP8.53
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.43
LogP ≤ 58.53
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

5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]phenyl]pyridine
CID 166502915
5-methyl-2-[3-[3-(5-methyl-2-pyridinyl)phenyl]phenyl]pyridine
CID 171470506
5-methyl-2-[3-(4-methylphenyl)phenyl]pyridine
CID 59294838
2-[3-(2-butylphenyl)phenyl]-5-methylpyridine
CID 140633735
2-[3-(2,3-difluorophenyl)phenyl]-5-methylpyridine
CID 59294841
5-methyl-2-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyridine
CID 11209672
4-(3-bromophenyl)-2-(2-methylphenyl)-1,3-thiazole
CID 78908720
ethane;2-(3-fluorophenyl)-5-methylpyridine
CID 142255933
3-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid
CID 68657268
5-methyl-2-[3-methyl-5-(5-methyl-2-pyridinyl)phenyl]pyridine
CID 58637248
4-[3-(2-methylphenyl)phenyl]pyrimidine
CID 146397292
5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)phenyl]-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-[3-(2,5-dimethylphenyl)phenyl]pyridine
CID 153438979

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid?
The IUPAC name of 2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid (CID 158177003) is 2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid.
What is the SMILES notation for 2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid?
The canonical SMILES for 2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid is Cc1ccc(-c2cccc(-c3ccccc3C)c2)nc1.Cc1ccc(-c2cccc(Br)c2)nc1.Cc1ccccc1B(O)O.
What is the InChIKey of 2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid?
The InChIKey is FYCTZNYVFGGXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N.C12H10BrN.C7H9BO2/c1-14-10-11-19(20-13-14)17-8-5-7-16(12-17)18-9-4-3-6-15(18)2;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;1-6-4-2-3-5-7(6)8(9)10/h3-13H,1-2H3;2-8H,1H3;2-5,9-10H,1H3.
What are the key properties of 2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid?
2-(3-bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid has a molecular weight of 643.43 g/mol, XLogP of 8.53, 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;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid is sourced from PubChem (CID 158177003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).