3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane)

C108H94BBrF2N2O4P4Pd — CID 158040157

IUPAC3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane)
SMILESCc1ccncc1-c1ccc2cc(OCCF)ccc2c1.Cc1ccncc1Br.OB(O)c1ccc2cc(OCCF)ccc2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H16FNO.4C18H15P.C12H12BFO3.C6H6BrN.Pd/c1-13-6-8-20-12-18(13)16-3-2-15-11-17(21-9-7-19)5-4-14(15)10-16;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-5-6-17-12-4-2-9-7-11(13(15)16)3-1-10(9)8-12;1-5-2-3-8-4-6(5)7;/h2-6,8,10-12H,7,9H2,1H3;4*1-15H;1-4,7-8,15-16H,5-6H2;2-4H,1H3;
InChIKeyFIGGWLXSTNFRHO-UHFFFAOYSA-N
MW1842.98 g/mol
LogP21.36
Rot. Bonds20

About 3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane)

3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane) (PubChem CID 158040157) has the molecular formula C108H94BBrF2N2O4P4Pd and a molecular weight of 1842.98 g/mol. Its IUPAC name is 3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane)
PubChem CID158040157
Molecular FormulaC108H94BBrF2N2O4P4Pd
Molecular Weight1842.98 g/mol
Exact Mass1840.44
IUPAC Name3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane)
SMILESCc1ccncc1-c1ccc2cc(OCCF)ccc2c1.Cc1ccncc1Br.OB(O)c1ccc2cc(OCCF)ccc2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H16FNO.4C18H15P.C12H12BFO3.C6H6BrN.Pd/c1-13-6-8-20-12-18(13)16-3-2-15-11-17(21-9-7-19)5-4-14(15)10-16;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-5-6-17-12-4-2-9-7-11(13(15)16)3-1-10(9)8-12;1-5-2-3-8-4-6(5)7;/h2-6,8,10-12H,7,9H2,1H3;4*1-15H;1-4,7-8,15-16H,5-6H2;2-4H,1H3;
InChIKeyFIGGWLXSTNFRHO-UHFFFAOYSA-N
XLogP21.36
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001842.98
LogP ≤ 521.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 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) is 3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane) is Cc1ccncc1-c1ccc2cc(OCCF)ccc2c1.Cc1ccncc1Br.OB(O)c1ccc2cc(OCCF)ccc2c1.[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-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane)?
The InChIKey is FIGGWLXSTNFRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO.4C18H15P.C12H12BFO3.C6H6BrN.Pd/c1-13-6-8-20-12-18(13)16-3-2-15-11-17(21-9-7-19)5-4-14(15)10-16;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-5-6-17-12-4-2-9-7-11(13(15)16)3-1-10(9)8-12;1-5-2-3-8-4-6(5)7;/h2-6,8,10-12H,7,9H2,1H3;4*1-15H;1-4,7-8,15-16H,5-6H2;2-4H,1H3;.
What are the key properties of 3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane)?
3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1842.98 g/mol, XLogP of 21.36, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylpyridine;[6-(2-fluoroethoxy)naphthalen-2-yl]boronic acid;3-[6-(2-fluoroethoxy)naphthalen-2-yl]-4-methylpyridine;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158040157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).