dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane)

C82H77BrCl2F4N6O8P2Pd — CID 161256355

IUPACdichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane)
SMILESC#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1C(F)(F)CCC2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1C(F)(F)CCC2.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23F2N3O4.2C18H15P.C16H15BrF2N2O2.C7H9NO2.2ClH.Pd/c1-3-32-20(29)19-18-17(8-5-10-23(18,24)25)28(26-19)16-7-4-6-15(14-16)9-11-22(31)12-13-27(2)21(22)30;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-23-15(22)14-13-12(7-4-8-16(13,18)19)21(20-14)11-6-3-5-10(17)9-11;1-3-7(10)4-5-8(2)6(7)9;;;/h4,6-7,14,31H,3,5,8,10,12-13H2,1-2H3;2*1-15H;3,5-6,9H,2,4,7-8H2,1H3;1,10H,4-5H2,2H3;2*1H;/q;;;;;;;+2/p-2/t22-;;;;7-;;;/m0...0.../s1
InChIKeyVBYVTOFVGAUJQN-NHLFPOEUSA-L
MW1669.72 g/mol
LogP14.14
Rot. Bonds12

About dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane)

dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane) (PubChem CID 161256355) has the molecular formula C82H77BrCl2F4N6O8P2Pd and a molecular weight of 1669.72 g/mol. Its IUPAC name is dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane).

Molecular Properties

Compound Namedichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane)
PubChem CID161256355
Molecular FormulaC82H77BrCl2F4N6O8P2Pd
Molecular Weight1669.72 g/mol
Exact Mass1666.28
IUPAC Namedichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane)
SMILESC#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1C(F)(F)CCC2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1C(F)(F)CCC2.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23F2N3O4.2C18H15P.C16H15BrF2N2O2.C7H9NO2.2ClH.Pd/c1-3-32-20(29)19-18-17(8-5-10-23(18,24)25)28(26-19)16-7-4-6-15(14-16)9-11-22(31)12-13-27(2)21(22)30;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-23-15(22)14-13-12(7-4-8-16(13,18)19)21(20-14)11-6-3-5-10(17)9-11;1-3-7(10)4-5-8(2)6(7)9;;;/h4,6-7,14,31H,3,5,8,10,12-13H2,1-2H3;2*1-15H;3,5-6,9H,2,4,7-8H2,1H3;1,10H,4-5H2,2H3;2*1H;/q;;;;;;;+2/p-2/t22-;;;;7-;;;/m0...0.../s1
InChIKeyVBYVTOFVGAUJQN-NHLFPOEUSA-L
XLogP14.14
TPSA169.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.72
LogP ≤ 514.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane)?
The IUPAC name of dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane) (CID 161256355) is dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane).
What is the SMILES notation for dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane)?
The canonical SMILES for dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane) is C#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1C(F)(F)CCC2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1C(F)(F)CCC2.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane)?
The InChIKey is VBYVTOFVGAUJQN-NHLFPOEUSA-L. The full InChI is InChI=1S/C23H23F2N3O4.2C18H15P.C16H15BrF2N2O2.C7H9NO2.2ClH.Pd/c1-3-32-20(29)19-18-17(8-5-10-23(18,24)25)28(26-19)16-7-4-6-15(14-16)9-11-22(31)12-13-27(2)21(22)30;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-23-15(22)14-13-12(7-4-8-16(13,18)19)21(20-14)11-6-3-5-10(17)9-11;1-3-7(10)4-5-8(2)6(7)9;;;/h4,6-7,14,31H,3,5,8,10,12-13H2,1-2H3;2*1-15H;3,5-6,9H,2,4,7-8H2,1H3;1,10H,4-5H2,2H3;2*1H;/q;;;;;;;+2/p-2/t22-;;;;7-;;;/m0...0.../s1.
What are the key properties of dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane)?
dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane) has a molecular weight of 1669.72 g/mol, XLogP of 14.14, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dichloropalladium;ethyl 1-(3-bromophenyl)-4,4-difluoro-6,7-dihydro-5H-indazole-3-carboxylate;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;bis(triphenylphosphane) is sourced from PubChem (CID 161256355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).