dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane)

C125H116BBrCs2N2O11P4Pd — CID 158004773

About dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane)

dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane) (PubChem CID 158004773) has the molecular formula C125H116BBrCs2N2O11P4Pd and a molecular weight of 2409.15 g/mol. Its IUPAC name is dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane)
• PubChem CID: 158004773
• Molecular Formula: C125H116BBrCs2N2O11P4Pd
• Molecular Weight: 2409.15 g/mol
• Exact Mass: 2406.39
• IUPAC Name: dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane)
• SMILES: C[C@@H](O)c1cccc(-c2ccc(/C=C/C(=O)OCc3ccccc3)nc2)c1.C[C@@H](O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.O=C(/C=C/c1ccc(Br)cn1)OCc1ccccc1.O=CO[O-].[Cs+].[Cs+].[H-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C23H21NO3.4C18H15P.C15H12BrNO2.C14H21BO3.CH2O3.2Cs.Pd.H/c1-17(25)19-8-5-9-20(14-19)21-10-11-22(24-15-21)12-13-23(26)27-16-18-6-3-2-4-7-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-13-6-7-14(17-10-13)8-9-15(18)19-11-12-4-2-1-3-5-12;1-10(16)11-7-6-8-12(9-11)15-17-13(2,3)14(4,5)18-15;2-1-4-3;;;;/h2-15,17,25H,16H2,1H3;4*1-15H;1-10H,11H2;6-10,16H,1-5H3;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1/b13-12+;;;;;9-8+;;;;;;/t17-;;;;;;10-;;;;;/m1.....1...../s1
• InChIKey: QMFFBRXKQXSGMR-LRWVTVGFSA-M
• XLogP: 16.53
• TPSA: 186.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2409.15
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane)?

The IUPAC name of dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane) (CID 158004773) is dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane).

What is the SMILES notation for dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane)?

The canonical SMILES for dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane) is C[C@@H](O)c1cccc(-c2ccc(/C=C/C(=O)OCc3ccccc3)nc2)c1.C[C@@H](O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.O=C(/C=C/c1ccc(Br)cn1)OCc1ccccc1.O=CO[O-].[Cs+].[Cs+].[H-].[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 dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane)?

The InChIKey is QMFFBRXKQXSGMR-LRWVTVGFSA-M. The full InChI is InChI=1S/C23H21NO3.4C18H15P.C15H12BrNO2.C14H21BO3.CH2O3.2Cs.Pd.H/c1-17(25)19-8-5-9-20(14-19)21-10-11-22(24-15-21)12-13-23(26)27-16-18-6-3-2-4-7-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-13-6-7-14(17-10-13)8-9-15(18)19-11-12-4-2-1-3-5-12;1-10(16)11-7-6-8-12(9-11)15-17-13(2,3)14(4,5)18-15;2-1-4-3;;;;/h2-15,17,25H,16H2,1H3;4*1-15H;1-10H,11H2;6-10,16H,1-5H3;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1/b13-12+;;;;;9-8+;;;;;;/t17-;;;;;;10-;;;;;/m1.....1...../s1.

What are the key properties of dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane)?

dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane) has a molecular weight of 2409.15 g/mol, XLogP of 16.53, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;benzyl (E)-3-(5-bromo-2-pyridinyl)prop-2-enoate;benzyl (E)-3-[5-[3-[(1R)-1-hydroxyethyl]phenyl]-2-pyridinyl]prop-2-enoate;hydride;oxido formate;palladium;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158004773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).