dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane)

C82H66BrCl2N7O8P2Pd — CID 158037667

IUPACdichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane)
SMILESC#C[C@]1(O)CCCC1=O.COC(=O)c1nn(-c2cccc(Br)c2)c2ccc(C#N)cc12.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(C#N)cc12.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H18N4O4.2C18H15P.C16H10BrN3O2.C7H8O2.2ClH.Pd/c1-26-11-10-23(30,22(26)29)9-8-15-4-3-5-17(12-15)27-19-7-6-16(14-24)13-18(19)20(25-27)21(28)31-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22-16(21)15-13-7-10(9-18)5-6-14(13)20(19-15)12-4-2-3-11(17)8-12;1-2-7(9)5-3-4-6(7)8;;;/h3-7,12-13,30H,10-11H2,1-2H3;2*1-15H;2-8H,1H3;1,9H,3-5H2;2*1H;/q;;;;;;;+2/p-2/t23-;;;;7-;;;/m0...0.../s1
InChIKeyFHYOMDRMFZSDNP-QWNYRUGISA-L
MW1596.65 g/mol
LogP13.44
Rot. Bonds10

About dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane)

dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane) (PubChem CID 158037667) has the molecular formula C82H66BrCl2N7O8P2Pd and a molecular weight of 1596.65 g/mol. Its IUPAC name is dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane).

Molecular Properties

Compound Namedichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane)
PubChem CID158037667
Molecular FormulaC82H66BrCl2N7O8P2Pd
Molecular Weight1596.65 g/mol
Exact Mass1593.20
IUPAC Namedichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane)
SMILESC#C[C@]1(O)CCCC1=O.COC(=O)c1nn(-c2cccc(Br)c2)c2ccc(C#N)cc12.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(C#N)cc12.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H18N4O4.2C18H15P.C16H10BrN3O2.C7H8O2.2ClH.Pd/c1-26-11-10-23(30,22(26)29)9-8-15-4-3-5-17(12-15)27-19-7-6-16(14-24)13-18(19)20(25-27)21(28)31-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22-16(21)15-13-7-10(9-18)5-6-14(13)20(19-15)12-4-2-3-11(17)8-12;1-2-7(9)5-3-4-6(7)8;;;/h3-7,12-13,30H,10-11H2,1-2H3;2*1-15H;2-8H,1H3;1,9H,3-5H2;2*1H;/q;;;;;;;+2/p-2/t23-;;;;7-;;;/m0...0.../s1
InChIKeyFHYOMDRMFZSDNP-QWNYRUGISA-L
XLogP13.44
TPSA213.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001596.65
LogP ≤ 513.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane)?
The IUPAC name of dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane) (CID 158037667) is dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane).
What is the SMILES notation for dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane)?
The canonical SMILES for dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane) is C#C[C@]1(O)CCCC1=O.COC(=O)c1nn(-c2cccc(Br)c2)c2ccc(C#N)cc12.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(C#N)cc12.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane)?
The InChIKey is FHYOMDRMFZSDNP-QWNYRUGISA-L. The full InChI is InChI=1S/C23H18N4O4.2C18H15P.C16H10BrN3O2.C7H8O2.2ClH.Pd/c1-26-11-10-23(30,22(26)29)9-8-15-4-3-5-17(12-15)27-19-7-6-16(14-24)13-18(19)20(25-27)21(28)31-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-22-16(21)15-13-7-10(9-18)5-6-14(13)20(19-15)12-4-2-3-11(17)8-12;1-2-7(9)5-3-4-6(7)8;;;/h3-7,12-13,30H,10-11H2,1-2H3;2*1-15H;2-8H,1H3;1,9H,3-5H2;2*1H;/q;;;;;;;+2/p-2/t23-;;;;7-;;;/m0...0.../s1.
What are the key properties of dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane)?
dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane) has a molecular weight of 1596.65 g/mol, XLogP of 13.44, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dichloropalladium;(2R)-2-ethynyl-2-hydroxycyclopentan-1-one;methyl 1-(3-bromophenyl)-5-cyanoindazole-3-carboxylate;methyl 5-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate;bis(triphenylphosphane) is sourced from PubChem (CID 158037667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).