lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide

C38H31BBrCl3LiN3O9 — CID 158250507

IUPAClithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide
SMILESCOC(=O)c1ccc(-c2ccc(Cl)cc2)nc1.COC(=O)c1ccc(Br)nc1.O=C(O)c1ccc(-c2ccc(Cl)cc2)nc1.OB(O)c1ccc(Cl)cc1.[Li+].[OH-]
InChIInChI=1S/C13H10ClNO2.C12H8ClNO2.C7H6BrNO2.C6H6BClO2.Li.H2O/c1-17-13(16)10-4-7-12(15-8-10)9-2-5-11(14)6-3-9;13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16;1-11-7(10)5-2-3-6(8)9-4-5;8-6-3-1-5(2-4-6)7(9)10;;/h2-8H,1H3;1-7H,(H,15,16);2-4H,1H3;1-4,9-10H;;1H2/q;;;;+1;/p-1
InChIKeyGGQQZCRDWSEJAK-UHFFFAOYSA-M
MW877.69 g/mol
LogP4.77
Rot. Bonds6

About lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide

lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide (PubChem CID 158250507) has the molecular formula C38H31BBrCl3LiN3O9 and a molecular weight of 877.69 g/mol. Its IUPAC name is lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide
PubChem CID158250507
Molecular FormulaC38H31BBrCl3LiN3O9
Molecular Weight877.69 g/mol
Exact Mass875.06
IUPAC Namelithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide
SMILESCOC(=O)c1ccc(-c2ccc(Cl)cc2)nc1.COC(=O)c1ccc(Br)nc1.O=C(O)c1ccc(-c2ccc(Cl)cc2)nc1.OB(O)c1ccc(Cl)cc1.[Li+].[OH-]
InChIInChI=1S/C13H10ClNO2.C12H8ClNO2.C7H6BrNO2.C6H6BClO2.Li.H2O/c1-17-13(16)10-4-7-12(15-8-10)9-2-5-11(14)6-3-9;13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16;1-11-7(10)5-2-3-6(8)9-4-5;8-6-3-1-5(2-4-6)7(9)10;;/h2-8H,1H3;1-7H,(H,15,16);2-4H,1H3;1-4,9-10H;;1H2/q;;;;+1;/p-1
InChIKeyGGQQZCRDWSEJAK-UHFFFAOYSA-M
XLogP4.77
TPSA199.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.69
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-5-fluoropyridine;3-(5-chloro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 167553157
2-Bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
CID 53719566
Ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate
CID 54080516
6-Bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)
CID 54127573
2-Bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate
CID 54165429
2-Bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate
CID 54406722
5-(4-Chloro-phenyl)-6-(2-pyridin-2-yl-ethyl)-nicotinic acid methyl ester
CID 67504846
Methyl 2-bromopyridine-4-carboxylate;methyl 2-(4-chlorophenyl)pyridine-4-carboxylate;hydrochloride
CID 87129218
Bromomethylbenzene;2-bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
CID 91463836
Bromozinc(1+);2-chloropyridine-3-carboxylic acid;dichloronickel;methanidylbenzene;methyl 2-benzylpyridine-3-carboxylate;bis(triphenylphosphane)
CID 157160190
Methyl 2-[2-(4-bromophenyl)ethyl]-6-chloropyridine-3-carboxylate;methyl 2-(4-bromophenyl)-1-oxidopyridin-1-ium-3-carboxylate
CID 158448755
6-(2,6-Difluorophenyl)pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate
CID 158481127

Frequently Asked Questions

What is the IUPAC name of lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide?
The IUPAC name of lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide (CID 158250507) is lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide.
What is the SMILES notation for lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide?
The canonical SMILES for lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide is COC(=O)c1ccc(-c2ccc(Cl)cc2)nc1.COC(=O)c1ccc(Br)nc1.O=C(O)c1ccc(-c2ccc(Cl)cc2)nc1.OB(O)c1ccc(Cl)cc1.[Li+].[OH-].
What is the InChIKey of lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide?
The InChIKey is GGQQZCRDWSEJAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10ClNO2.C12H8ClNO2.C7H6BrNO2.C6H6BClO2.Li.H2O/c1-17-13(16)10-4-7-12(15-8-10)9-2-5-11(14)6-3-9;13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16;1-11-7(10)5-2-3-6(8)9-4-5;8-6-3-1-5(2-4-6)7(9)10;;/h2-8H,1H3;1-7H,(H,15,16);2-4H,1H3;1-4,9-10H;;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide?
lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide has a molecular weight of 877.69 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 158250507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).