3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane)

C107H92BBrN2O2P4Pd — CID 159541792

IUPAC3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane)
SMILESBrc1cccnc1.C.OB(O)c1ccccc1-c1ccccc1.[Pd].c1ccc(-c2ccccc2-c2cccnc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C17H13N.C12H11BO2.C5H4BrN.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;1-2-7-14(8-3-1)16-10-4-5-11-17(16)15-9-6-12-18-13-15;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;6-5-2-1-3-7-4-5;;/h4*1-15H;1-13H;1-9,14-15H;1-4H;1H4;
InChIKeyMEHOXUYQWSXULB-UHFFFAOYSA-N
MW1758.96 g/mol
LogP21.71
Rot. Bonds16

About 3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane)

3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane) (PubChem CID 159541792) has the molecular formula C107H92BBrN2O2P4Pd and a molecular weight of 1758.96 g/mol. Its IUPAC name is 3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane)
PubChem CID159541792
Molecular FormulaC107H92BBrN2O2P4Pd
Molecular Weight1758.96 g/mol
Exact Mass1756.44
IUPAC Name3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane)
SMILESBrc1cccnc1.C.OB(O)c1ccccc1-c1ccccc1.[Pd].c1ccc(-c2ccccc2-c2cccnc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C17H13N.C12H11BO2.C5H4BrN.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;1-2-7-14(8-3-1)16-10-4-5-11-17(16)15-9-6-12-18-13-15;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;6-5-2-1-3-7-4-5;;/h4*1-15H;1-13H;1-9,14-15H;1-4H;1H4;
InChIKeyMEHOXUYQWSXULB-UHFFFAOYSA-N
XLogP21.71
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001758.96
LogP ≤ 521.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane)?
The IUPAC name of 3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane) (CID 159541792) is 3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane).
What is the SMILES notation for 3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane)?
The canonical SMILES for 3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane) is Brc1cccnc1.C.OB(O)c1ccccc1-c1ccccc1.[Pd].c1ccc(-c2ccccc2-c2cccnc2)cc1.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 3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane)?
The InChIKey is MEHOXUYQWSXULB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C17H13N.C12H11BO2.C5H4BrN.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;1-2-7-14(8-3-1)16-10-4-5-11-17(16)15-9-6-12-18-13-15;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;6-5-2-1-3-7-4-5;;/h4*1-15H;1-13H;1-9,14-15H;1-4H;1H4;.
What are the key properties of 3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane)?
3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane) has a molecular weight of 1758.96 g/mol, XLogP of 21.71, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;methane;palladium;(2-phenylphenyl)boronic acid;3-(2-phenylphenyl)pyridine;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159541792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).