4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane)

C124H104BClF2N6O8P4Pd — CID 158245467

IUPAC4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane)
SMILESCC1(C)OB(c2ccc(OC(=O)N3Cc4ccc(F)cc4C3)cc2)OC1(C)C.O=C(Oc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1Cc2ccc(F)cc2C1.O=c1[nH]nc(Cl)c2ccccc12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H16FN3O3.C21H23BFNO4.4C18H15P.C8H5ClN2O.Pd/c24-17-8-5-15-12-27(13-16(15)11-17)23(29)30-18-9-6-14(7-10-18)21-19-3-1-2-4-20(19)22(28)26-25-21;1-20(2)21(3,4)28-22(27-20)16-6-9-18(10-7-16)26-19(25)24-12-14-5-8-17(23)11-15(14)13-24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7-5-3-1-2-4-6(5)8(12)11-10-7;/h1-11H,12-13H2,(H,26,28);5-11H,12-13H2,1-4H3;4*1-15H;1-4H,(H,11,12);
InChIKeyGGBGVHJMFXHQRH-UHFFFAOYSA-N
MW2120.81 g/mol
LogP23.24
Rot. Bonds16

About 4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane)

4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane) (PubChem CID 158245467) has the molecular formula C124H104BClF2N6O8P4Pd and a molecular weight of 2120.81 g/mol. Its IUPAC name is 4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane)
PubChem CID158245467
Molecular FormulaC124H104BClF2N6O8P4Pd
Molecular Weight2120.81 g/mol
Exact Mass2118.57
IUPAC Name4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane)
SMILESCC1(C)OB(c2ccc(OC(=O)N3Cc4ccc(F)cc4C3)cc2)OC1(C)C.O=C(Oc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1Cc2ccc(F)cc2C1.O=c1[nH]nc(Cl)c2ccccc12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H16FN3O3.C21H23BFNO4.4C18H15P.C8H5ClN2O.Pd/c24-17-8-5-15-12-27(13-16(15)11-17)23(29)30-18-9-6-14(7-10-18)21-19-3-1-2-4-20(19)22(28)26-25-21;1-20(2)21(3,4)28-22(27-20)16-6-9-18(10-7-16)26-19(25)24-12-14-5-8-17(23)11-15(14)13-24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7-5-3-1-2-4-6(5)8(12)11-10-7;/h1-11H,12-13H2,(H,26,28);5-11H,12-13H2,1-4H3;4*1-15H;1-4H,(H,11,12);
InChIKeyGGBGVHJMFXHQRH-UHFFFAOYSA-N
XLogP23.24
TPSA169.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002120.81
LogP ≤ 523.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

4-chloro-2H-phthalazin-1-one;N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,3-dihydroindole-1-carboxamide;palladium;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydroindole-1-carboxamide;tetrakis(triphenylphosphane)
CID 158585489
4-chloro-2H-phthalazin-1-one;ethyl 2-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]propanoate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;palladium;tetrakis(triphenylphosphane)
CID 158140599
5-fluoro-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 139401469
(4-bromophenyl) 5-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 90283918
[4-(4-oxo-3H-phthalazin-1-yl)phenoxy]carbonylazanide;rhenium
CID 147338536
CID 156650961
CID 156650961
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
4-[[4-fluoro-3-[7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azaspiro[3.5]nonane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 148633688
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-[[4-fluoro-3-[8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 153339057
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate
CID 175068132
1-bromo-4-(difluoromethoxy)benzene;2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;palladium;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
CID 162088914

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane)?
The IUPAC name of 4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane) (CID 158245467) is 4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane).
What is the SMILES notation for 4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane)?
The canonical SMILES for 4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane) is CC1(C)OB(c2ccc(OC(=O)N3Cc4ccc(F)cc4C3)cc2)OC1(C)C.O=C(Oc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1Cc2ccc(F)cc2C1.O=c1[nH]nc(Cl)c2ccccc12.[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 4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane)?
The InChIKey is GGBGVHJMFXHQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3.C21H23BFNO4.4C18H15P.C8H5ClN2O.Pd/c24-17-8-5-15-12-27(13-16(15)11-17)23(29)30-18-9-6-14(7-10-18)21-19-3-1-2-4-20(19)22(28)26-25-21;1-20(2)21(3,4)28-22(27-20)16-6-9-18(10-7-16)26-19(25)24-12-14-5-8-17(23)11-15(14)13-24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7-5-3-1-2-4-6(5)8(12)11-10-7;/h1-11H,12-13H2,(H,26,28);5-11H,12-13H2,1-4H3;4*1-15H;1-4H,(H,11,12);.
What are the key properties of 4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane)?
4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane) has a molecular weight of 2120.81 g/mol, XLogP of 23.24, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2H-phthalazin-1-one;[4-(4-oxo-3H-phthalazin-1-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;palladium;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158245467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).