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

C103H96BCl5Cs2F6N10O7P4Pd — CID 158685091

IUPACdicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESNc1nc(CCCNC[C@H](O)C(F)(F)F)nnc1-c1cccc(Cl)c1Cl.Nc1nc(CCCNC[C@H](O)C(F)(F)F)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
InChIInChI=1S/4C18H15P.C15H16Cl2F3N5O.C9H13ClF3N5O.C6H5BCl2O2.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;16-9-4-1-3-8(12(9)17)13-14(21)23-11(24-25-13)5-2-6-22-7-10(26)15(18,19)20;10-7-8(14)16-6(17-18-7)2-1-3-15-4-5(19)9(11,12)13;8-5-3-1-2-4(6(5)9)7(10)11;2-1-4-3;;;;/h4*1-15H;1,3-4,10,22,26H,2,5-7H2,(H2,21,23,24);5,15,19H,1-4H2,(H2,14,16,17);1-3,10-11H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1/t;;;;10-;5-;;;;;;/m....00....../s1
InChIKeyLIWKHLABWYOPCF-UGZJZDTKSA-M
MW2384.15 g/mol
LogP10.43
Rot. Bonds27

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

dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (PubChem CID 158685091) has the molecular formula C103H96BCl5Cs2F6N10O7P4Pd and a molecular weight of 2384.15 g/mol. Its IUPAC name is dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Namedicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
PubChem CID158685091
Molecular FormulaC103H96BCl5Cs2F6N10O7P4Pd
Molecular Weight2384.15 g/mol
Exact Mass2380.20
IUPAC Namedicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESNc1nc(CCCNC[C@H](O)C(F)(F)F)nnc1-c1cccc(Cl)c1Cl.Nc1nc(CCCNC[C@H](O)C(F)(F)F)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
InChIInChI=1S/4C18H15P.C15H16Cl2F3N5O.C9H13ClF3N5O.C6H5BCl2O2.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;16-9-4-1-3-8(12(9)17)13-14(21)23-11(24-25-13)5-2-6-22-7-10(26)15(18,19)20;10-7-8(14)16-6(17-18-7)2-1-3-15-4-5(19)9(11,12)13;8-5-3-1-2-4(6(5)9)7(10)11;2-1-4-3;;;;/h4*1-15H;1,3-4,10,22,26H,2,5-7H2,(H2,21,23,24);5,15,19H,1-4H2,(H2,14,16,17);1-3,10-11H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1/t;;;;10-;5-;;;;;;/m....00....../s1
InChIKeyLIWKHLABWYOPCF-UGZJZDTKSA-M
XLogP10.43
TPSA283.72 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002384.15
LogP ≤ 510.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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

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Frequently Asked Questions

What is the IUPAC name of dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (CID 158685091) is dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is Nc1nc(CCCNC[C@H](O)C(F)(F)F)nnc1-c1cccc(Cl)c1Cl.Nc1nc(CCCNC[C@H](O)C(F)(F)F)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;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is LIWKHLABWYOPCF-UGZJZDTKSA-M. The full InChI is InChI=1S/4C18H15P.C15H16Cl2F3N5O.C9H13ClF3N5O.C6H5BCl2O2.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;16-9-4-1-3-8(12(9)17)13-14(21)23-11(24-25-13)5-2-6-22-7-10(26)15(18,19)20;10-7-8(14)16-6(17-18-7)2-1-3-15-4-5(19)9(11,12)13;8-5-3-1-2-4(6(5)9)7(10)11;2-1-4-3;;;;/h4*1-15H;1,3-4,10,22,26H,2,5-7H2,(H2,21,23,24);5,15,19H,1-4H2,(H2,14,16,17);1-3,10-11H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1/t;;;;10-;5-;;;;;;/m....00....../s1.
What are the key properties of dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2384.15 g/mol, XLogP of 10.43, 27 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;(2S)-3-[3-(5-amino-6-chloro-1,2,4-triazin-3-yl)propylamino]-1,1,1-trifluoropropan-2-ol;(2S)-3-[3-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]propylamino]-1,1,1-trifluoropropan-2-ol;(2,3-dichlorophenyl)boronic acid;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158685091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).