dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

C97H86BCl5Cs2N10O7P4Pd — CID 159531165

About dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (PubChem CID 159531165) has the molecular formula C97H86BCl5Cs2N10O7P4Pd and a molecular weight of 2188.02 g/mol. Its IUPAC name is dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 159531165
• Molecular Formula: C97H86BCl5Cs2N10O7P4Pd
• Molecular Weight: 2188.02 g/mol
• Exact Mass: 2184.13
• IUPAC Name: dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
• SMILES: Nc1nc(N2CC(O)C2)nnc1-c1cccc(Cl)c1Cl.Nc1nc(N2CC(O)C2)nnc1Cl.O=CO[O-].OB(O)c1cccc(Cl)c1Cl.[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/4C18H15P.C12H11Cl2N5O.C6H5BCl2O2.C6H8ClN5O.CH2O3.2Cs.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-8-3-1-2-7(9(8)14)10-11(15)16-12(18-17-10)19-4-6(20)5-19;8-5-3-1-2-4(6(5)9)7(10)11;7-4-5(8)9-6(11-10-4)12-1-3(13)2-12;2-1-4-3;;;;/h4*1-15H;1-3,6,20H,4-5H2,(H2,15,16,18);1-3,10-11H;3,13H,1-2H2,(H2,8,9,11);1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1
• InChIKey: SDQGXWBSCGDVIB-UHFFFAOYSA-M
• XLogP: 7.90
• TPSA: 266.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2188.02
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (CID 159531165) is dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is Nc1nc(N2CC(O)C2)nnc1-c1cccc(Cl)c1Cl.Nc1nc(N2CC(O)C2)nnc1Cl.O=CO[O-].OB(O)c1cccc(Cl)c1Cl.[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;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?

The InChIKey is SDQGXWBSCGDVIB-UHFFFAOYSA-M. The full InChI is InChI=1S/4C18H15P.C12H11Cl2N5O.C6H5BCl2O2.C6H8ClN5O.CH2O3.2Cs.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-8-3-1-2-7(9(8)14)10-11(15)16-12(18-17-10)19-4-6(20)5-19;8-5-3-1-2-4(6(5)9)7(10)11;7-4-5(8)9-6(11-10-4)12-1-3(13)2-12;2-1-4-3;;;;/h4*1-15H;1-3,6,20H,4-5H2,(H2,15,16,18);1-3,10-11H;3,13H,1-2H2,(H2,8,9,11);1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1.

What are the key properties of dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?

dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2188.02 g/mol, XLogP of 7.90, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-ol;1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]azetidin-3-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159531165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).