lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate

C43H37BBrF9LiN3O9 — CID 159173423

IUPAClithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate
SMILESCOC(C)=O.Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1.Cc1cc(Br)ccn1.O=C([O-])Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1.OB(O)c1cccc(OC(F)(F)F)c1.[Li+]
InChIInChI=1S/C14H10F3NO3.C13H10F3NO.C7H6BF3O3.C6H6BrN.C3H6O2.Li/c15-14(16,17)21-12-3-1-2-9(7-12)10-4-5-18-11(6-10)8-13(19)20;1-9-7-11(5-6-17-9)10-3-2-4-12(8-10)18-13(14,15)16;9-7(10,11)14-6-3-1-2-5(4-6)8(12)13;1-5-4-6(7)2-3-8-5;1-3(4)5-2;/h1-7H,8H2,(H,19,20);2-8H,1H3;1-4,12-13H;2-4H,1H3;1-2H3;/q;;;;;+1/p-1
InChIKeyKLZAGMLLXNGAOL-UHFFFAOYSA-M
MW1008.42 g/mol
LogP5.50
Rot. Bonds8

About lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate

lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate (PubChem CID 159173423) has the molecular formula C43H37BBrF9LiN3O9 and a molecular weight of 1008.42 g/mol. Its IUPAC name is lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate.

Molecular Properties

Compound Namelithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate
PubChem CID159173423
Molecular FormulaC43H37BBrF9LiN3O9
Molecular Weight1008.42 g/mol
Exact Mass1007.18
IUPAC Namelithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate
SMILESCOC(C)=O.Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1.Cc1cc(Br)ccn1.O=C([O-])Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1.OB(O)c1cccc(OC(F)(F)F)c1.[Li+]
InChIInChI=1S/C14H10F3NO3.C13H10F3NO.C7H6BF3O3.C6H6BrN.C3H6O2.Li/c15-14(16,17)21-12-3-1-2-9(7-12)10-4-5-18-11(6-10)8-13(19)20;1-9-7-11(5-6-17-9)10-3-2-4-12(8-10)18-13(14,15)16;9-7(10,11)14-6-3-1-2-5(4-6)8(12)13;1-5-4-6(7)2-3-8-5;1-3(4)5-2;/h1-7H,8H2,(H,19,20);2-8H,1H3;1-4,12-13H;2-4H,1H3;1-2H3;/q;;;;;+1/p-1
InChIKeyKLZAGMLLXNGAOL-UHFFFAOYSA-M
XLogP5.50
TPSA173.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.42
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate?
The IUPAC name of lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate (CID 159173423) is lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate.
What is the SMILES notation for lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate?
The canonical SMILES for lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate is COC(C)=O.Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1.Cc1cc(Br)ccn1.O=C([O-])Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1.OB(O)c1cccc(OC(F)(F)F)c1.[Li+].
What is the InChIKey of lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate?
The InChIKey is KLZAGMLLXNGAOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10F3NO3.C13H10F3NO.C7H6BF3O3.C6H6BrN.C3H6O2.Li/c15-14(16,17)21-12-3-1-2-9(7-12)10-4-5-18-11(6-10)8-13(19)20;1-9-7-11(5-6-17-9)10-3-2-4-12(8-10)18-13(14,15)16;9-7(10,11)14-6-3-1-2-5(4-6)8(12)13;1-5-4-6(7)2-3-8-5;1-3(4)5-2;/h1-7H,8H2,(H,19,20);2-8H,1H3;1-4,12-13H;2-4H,1H3;1-2H3;/q;;;;;+1/p-1.
What are the key properties of lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate?
lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate has a molecular weight of 1008.42 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate is sourced from PubChem (CID 159173423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).