3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane)

C108H94BBrF2N2O6P4Pd — CID 159739516

IUPAC3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane)
SMILESCOc1ccc2cc(-c3cncc(OCCF)c3)ccc2c1.COc1ccc2cc(B(O)O)ccc2c1.FCCOc1cncc(Br)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H16FNO2.4C18H15P.C11H11BO3.C7H7BrFNO.Pd/c1-21-17-5-4-13-8-14(2-3-15(13)9-17)16-10-18(12-20-11-16)22-7-6-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15-11-5-3-8-6-10(12(13)14)4-2-9(8)7-11;8-6-3-7(5-10-4-6)11-2-1-9;/h2-5,8-12H,6-7H2,1H3;4*1-15H;2-7,13-14H,1H3;3-5H,1-2H2;
InChIKeyNCGPIWCDFAKXEM-UHFFFAOYSA-N
MW1874.98 g/mol
LogP20.76
Rot. Bonds22

About 3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane)

3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane) (PubChem CID 159739516) has the molecular formula C108H94BBrF2N2O6P4Pd and a molecular weight of 1874.98 g/mol. Its IUPAC name is 3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane)
PubChem CID159739516
Molecular FormulaC108H94BBrF2N2O6P4Pd
Molecular Weight1874.98 g/mol
Exact Mass1872.43
IUPAC Name3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane)
SMILESCOc1ccc2cc(-c3cncc(OCCF)c3)ccc2c1.COc1ccc2cc(B(O)O)ccc2c1.FCCOc1cncc(Br)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H16FNO2.4C18H15P.C11H11BO3.C7H7BrFNO.Pd/c1-21-17-5-4-13-8-14(2-3-15(13)9-17)16-10-18(12-20-11-16)22-7-6-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15-11-5-3-8-6-10(12(13)14)4-2-9(8)7-11;8-6-3-7(5-10-4-6)11-2-1-9;/h2-5,8-12H,6-7H2,1H3;4*1-15H;2-7,13-14H,1H3;3-5H,1-2H2;
InChIKeyNCGPIWCDFAKXEM-UHFFFAOYSA-N
XLogP20.76
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001874.98
LogP ≤ 520.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane)
CID 158040157
3-(2-Bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol
CID 158943615
5-Bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 159431270
potassium;3-(2-bromoethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;fluorine-18(1-);3-(2-(18F)fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;hydrofluoride
CID 160204515
Barium(2+);2-[(5-bromo-3-pyridinyl)oxy]ethanol;(6-methoxynaphthalen-2-yl)boronic acid;2-[[5-(6-methoxynaphthalen-2-yl)-3-pyridinyl]oxy]ethanol;palladium;tetrakis(triphenylphosphane);dihydroxide
CID 160432119
3-Bromo-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;5-bromopyridin-3-ol;2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene
CID 160525099
2-(3-Bromophenoxy)pyridine;(6-hydroxynaphthalen-2-yl)boronic acid;6-(3-pyridin-2-yloxyphenyl)naphthalen-2-ol
CID 161862173
3-[10-[4,5-Bis(2-methoxyethoxy)-2-[10-[5-(2-methoxyethoxy)-3-pyridinyl]anthracen-9-yl]phenyl]anthracen-9-yl]-5-(2-methoxyethoxy)pyridine
CID 177394197

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane) (CID 159739516) is 3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane) is COc1ccc2cc(-c3cncc(OCCF)c3)ccc2c1.COc1ccc2cc(B(O)O)ccc2c1.FCCOc1cncc(Br)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 3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane)?
The InChIKey is NCGPIWCDFAKXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2.4C18H15P.C11H11BO3.C7H7BrFNO.Pd/c1-21-17-5-4-13-8-14(2-3-15(13)9-17)16-10-18(12-20-11-16)22-7-6-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15-11-5-3-8-6-10(12(13)14)4-2-9(8)7-11;8-6-3-7(5-10-4-6)11-2-1-9;/h2-5,8-12H,6-7H2,1H3;4*1-15H;2-7,13-14H,1H3;3-5H,1-2H2;.
What are the key properties of 3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane)?
3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1874.98 g/mol, XLogP of 20.76, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluoroethoxy)pyridine;3-(2-fluoroethoxy)-5-(6-methoxynaphthalen-2-yl)pyridine;(6-methoxynaphthalen-2-yl)boronic acid;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159739516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).