4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane)

C120H108BBrCl2N2O8P4Pd — CID 158662558

IUPAC4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane)
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.COc1ccc(CBr)cc1-c1cccc(Cl)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18ClNO3.4C18H15P.C14H12BrClO.C13H18BNO4.Pd/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17-14-6-5-10(9-15)7-13(14)11-3-2-4-12(16)8-11;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;/h3-9,11-13H,10H2,1-2H3;4*1-15H;2-8H,9H2,1H3;6-8H,1-5H3;
InChIKeyICXYYEIBSVNDPM-UHFFFAOYSA-N
MW2098.13 g/mol
LogP24.64
Rot. Bonds22

About 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane)

4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane) (PubChem CID 158662558) has the molecular formula C120H108BBrCl2N2O8P4Pd and a molecular weight of 2098.13 g/mol. Its IUPAC name is 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane)
PubChem CID158662558
Molecular FormulaC120H108BBrCl2N2O8P4Pd
Molecular Weight2098.13 g/mol
Exact Mass2094.47
IUPAC Name4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane)
SMILESCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.COc1ccc(CBr)cc1-c1cccc(Cl)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18ClNO3.4C18H15P.C14H12BrClO.C13H18BNO4.Pd/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17-14-6-5-10(9-15)7-13(14)11-3-2-4-12(16)8-11;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;/h3-9,11-13H,10H2,1-2H3;4*1-15H;2-8H,9H2,1H3;6-8H,1-5H3;
InChIKeyICXYYEIBSVNDPM-UHFFFAOYSA-N
XLogP24.64
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002098.13
LogP ≤ 524.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane) (CID 158662558) is 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane) is COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.COc1ccc(CBr)cc1-c1cccc(Cl)c1.[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 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is ICXYYEIBSVNDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3.4C18H15P.C14H12BrClO.C13H18BNO4.Pd/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17-14-6-5-10(9-15)7-13(14)11-3-2-4-12(16)8-11;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;/h3-9,11-13H,10H2,1-2H3;4*1-15H;2-8H,9H2,1H3;6-8H,1-5H3;.
What are the key properties of 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane)?
4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2098.13 g/mol, XLogP of 24.64, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158662558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).