magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide

C57H58B2Br3MgN3O10 — CID 160618526

IUPACmagnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide
SMILESBrc1ccccn1.COc1[c-]cccc1.COc1ccccc1-c1ccccn1.COc1ccccc1-c1ccccn1.COc1ccccc1B(O)O.COc1ccccc1B(O)O.COc1ccccc1Br.[Br-].[Mg+2]
InChIInChI=1S/2C12H11NO.2C7H9BO3.C7H7BrO.C7H7O.C5H4BrN.BrH.Mg/c2*1-14-12-8-3-2-6-10(12)11-7-4-5-9-13-11;2*1-11-7-5-3-2-4-6(7)8(9)10;1-9-7-5-3-2-4-6(7)8;1-8-7-5-3-2-4-6-7;6-5-3-1-2-4-7-5;;/h2*2-9H,1H3;2*2-5,9-10H,1H3;2-5H,1H3;2-5H,1H3;1-4H;1H;/q;;;;;-1;;;+2/p-1
InChIKeyLAHMBALKIMVAPM-UHFFFAOYSA-M
MW1230.74 g/mol
LogP6.68
Rot. Bonds10

About magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide

magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide (PubChem CID 160618526) has the molecular formula C57H58B2Br3MgN3O10 and a molecular weight of 1230.74 g/mol. Its IUPAC name is magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide.

Molecular Properties

Compound Namemagnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide
PubChem CID160618526
Molecular FormulaC57H58B2Br3MgN3O10
Molecular Weight1230.74 g/mol
Exact Mass1227.17
IUPAC Namemagnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide
SMILESBrc1ccccn1.COc1[c-]cccc1.COc1ccccc1-c1ccccn1.COc1ccccc1-c1ccccn1.COc1ccccc1B(O)O.COc1ccccc1B(O)O.COc1ccccc1Br.[Br-].[Mg+2]
InChIInChI=1S/2C12H11NO.2C7H9BO3.C7H7BrO.C7H7O.C5H4BrN.BrH.Mg/c2*1-14-12-8-3-2-6-10(12)11-7-4-5-9-13-11;2*1-11-7-5-3-2-4-6(7)8(9)10;1-9-7-5-3-2-4-6(7)8;1-8-7-5-3-2-4-6-7;6-5-3-1-2-4-7-5;;/h2*2-9H,1H3;2*2-5,9-10H,1H3;2-5H,1H3;2-5H,1H3;1-4H;1H;/q;;;;;-1;;;+2/p-1
InChIKeyLAHMBALKIMVAPM-UHFFFAOYSA-M
XLogP6.68
TPSA174.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.74
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl)boronic acid;2-(2-bromophenyl)pyridine;2-bromopyridine
CID 160893517
4-chloro-6-(2-methoxyphenyl)pyrimidine;4,6-dichloropyrimidine;(2-methoxyphenyl)boronic acid
CID 158633238
[2-(2-pyridin-2-ylphenyl)phenyl]boronic acid
CID 175560830
(2-pyridin-2-ylphenyl) hypoiodite
CID 126708282
1-bromo-2-methoxybenzene;ethane
CID 91096433
magnesium;2-bromopyridine;dichloride
CID 174775023
2-(2-bromophenyl)-4-(2-methoxyphenyl)-1,3-thiazole
CID 79831089
[2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid
CID 135042244
carbanide;iridium(3+);methyl-bis(phenoxy)phosphanium;2-pyridin-2-ylpyridine
CID 159046711
(2-methoxyphenyl)boronic acid;toluene
CID 159956839
CID 58803467
CID 58803467
2-bromo(212C)pyridine
CID 126713665

Frequently Asked Questions

What is the IUPAC name of magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide?
The IUPAC name of magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide (CID 160618526) is magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide.
What is the SMILES notation for magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide?
The canonical SMILES for magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide is Brc1ccccn1.COc1[c-]cccc1.COc1ccccc1-c1ccccn1.COc1ccccc1-c1ccccn1.COc1ccccc1B(O)O.COc1ccccc1B(O)O.COc1ccccc1Br.[Br-].[Mg+2].
What is the InChIKey of magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide?
The InChIKey is LAHMBALKIMVAPM-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H11NO.2C7H9BO3.C7H7BrO.C7H7O.C5H4BrN.BrH.Mg/c2*1-14-12-8-3-2-6-10(12)11-7-4-5-9-13-11;2*1-11-7-5-3-2-4-6(7)8(9)10;1-9-7-5-3-2-4-6(7)8;1-8-7-5-3-2-4-6-7;6-5-3-1-2-4-7-5;;/h2*2-9H,1H3;2*2-5,9-10H,1H3;2-5H,1H3;2-5H,1H3;1-4H;1H;/q;;;;;-1;;;+2/p-1.
What are the key properties of magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide?
magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide has a molecular weight of 1230.74 g/mol, XLogP of 6.68, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-bromo-2-methoxybenzene;2-bromopyridine;methoxybenzene;bis((2-methoxyphenyl)boronic acid);bis(2-(2-methoxyphenyl)pyridine);bromide is sourced from PubChem (CID 160618526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).