2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane)

C97H84BBrCl2F2N2O2P4Pd — CID 157422828

IUPAC2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane)
SMILESC.Cc1cc(-c2ncccc2Cl)ccc1F.Cc1cc(B(O)O)ccc1F.Clc1cccnc1Br.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C12H9ClFN.C7H8BFO2.C5H3BrClN.CH4.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-7-9(4-5-11(8)14)12-10(13)3-2-6-15-12;1-5-4-6(8(10)11)2-3-7(5)9;6-5-4(7)2-1-3-8-5;;/h4*1-15H;2-7H,1H3;2-4,10-11H,1H3;1-3H;1H4;
InChIKeyBPPNXOYHXZRZEE-UHFFFAOYSA-N
MW1739.68 g/mol
LogP20.57
Rot. Bonds14

About 2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane)

2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane) (PubChem CID 157422828) has the molecular formula C97H84BBrCl2F2N2O2P4Pd and a molecular weight of 1739.68 g/mol. Its IUPAC name is 2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane)
PubChem CID157422828
Molecular FormulaC97H84BBrCl2F2N2O2P4Pd
Molecular Weight1739.68 g/mol
Exact Mass1736.31
IUPAC Name2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane)
SMILESC.Cc1cc(-c2ncccc2Cl)ccc1F.Cc1cc(B(O)O)ccc1F.Clc1cccnc1Br.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C12H9ClFN.C7H8BFO2.C5H3BrClN.CH4.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-7-9(4-5-11(8)14)12-10(13)3-2-6-15-12;1-5-4-6(8(10)11)2-3-7(5)9;6-5-4(7)2-1-3-8-5;;/h4*1-15H;2-7H,1H3;2-4,10-11H,1H3;1-3H;1H4;
InChIKeyBPPNXOYHXZRZEE-UHFFFAOYSA-N
XLogP20.57
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001739.68
LogP ≤ 520.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-methylpyridine;carbanide;cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;dichloropalladium;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyridine;iron(2+)
CID 162274622
Sodium;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;2-[(2,6-dichlorophenyl)-isocyanomethyl]-5-methylpyridine;hydride;palladium;tetrakis(triphenylphosphane)
CID 157186424
1-Bromo-2,4-difluorobenzene;2-bromopyridine;2-(2,4-difluorophenyl)pyridine;palladium;tetrakis(triphenylphosphane);tritium monohydride;hydrofluoride
CID 157241951
Lithium;5-bromo-2-(2,4-difluorophenyl)pyridine;5-(4-chloro-2,6-dimethylphenyl)-2-(2,4-difluorophenyl)pyridine;2-(4-chloro-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroxide
CID 157283607
2-Bromo-4-tert-butylpyridine;2-(4-tert-butyl-2-pyridinyl)-6-chloropyridine;palladium;tributyl-(6-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)
CID 157439136
Sodium;5-bromo-2-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2,5-dibromopyridine;1,3-dichloro-2-(isocyanomethyl)benzene;hydride;palladium;tetrakis(triphenylphosphane)
CID 157578687
3-Bromo-2-chloropyridine;2-chloro-3-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;palladium;tetrakis(triphenylphosphane)
CID 157608706
5-Bromo-4-methyl-2-(3-phenylphenyl)pyridine;2,5-dibromo-3-methylpyridine;methane;(3-phenylphenyl)boronic acid
CID 157611147
2-(3-Bromophenyl)-5-methylpyridine;(2,4-difluorophenyl)boronic acid;2-[3-(2,4-difluorophenyl)phenyl]-5-methylpyridine
CID 158178789
(3-Bromophenyl)-bis(2,4,6-trimethylphenyl)borane;carbanide;methane;palladium;(3-pyridin-2-ylphenyl)-bis(2,4,6-trimethylphenyl)borane;tributyl(pyridin-2-yl)stannane;tetrakis(triphenylphosphane)
CID 158226812
2-Bromo-3-methylpyridine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-methylpyridine;methane
CID 158267343
2-Bromo-6-fluoropyridine;2-fluoro-6-phenylpyridine;palladium;phenylboronic acid;tetrakis(triphenylphosphane)
CID 158323925

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane) (CID 157422828) is 2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane) is C.Cc1cc(-c2ncccc2Cl)ccc1F.Cc1cc(B(O)O)ccc1F.Clc1cccnc1Br.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane)?
The InChIKey is BPPNXOYHXZRZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C12H9ClFN.C7H8BFO2.C5H3BrClN.CH4.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-7-9(4-5-11(8)14)12-10(13)3-2-6-15-12;1-5-4-6(8(10)11)2-3-7(5)9;6-5-4(7)2-1-3-8-5;;/h4*1-15H;2-7H,1H3;2-4,10-11H,1H3;1-3H;1H4;.
What are the key properties of 2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane)?
2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1739.68 g/mol, XLogP of 20.57, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloropyridine;3-chloro-2-(4-fluoro-3-methylphenyl)pyridine;(4-fluoro-3-methylphenyl)boronic acid;methane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157422828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).