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)

C116H108BClN4O8P4Pd — CID 158140599

IUPAC4-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)
SMILESCCOC(=O)C(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.CCOC(=O)C(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.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/C19H18N2O3.4C18H15P.C17H25BO4.C8H5ClN2O.Pd/c1-3-24-19(23)12(2)13-8-10-14(11-9-13)17-15-6-4-5-7-16(15)18(22)21-20-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-20-15(19)12(2)13-8-10-14(11-9-13)18-21-16(3,4)17(5,6)22-18;9-7-5-3-1-2-4-6(5)8(12)11-10-7;/h4-12H,3H2,1-2H3,(H,21,22);4*1-15H;8-12H,7H2,1-6H3;1-4H,(H,11,12);
InChIKeyFTWSOBDVQUIBBN-UHFFFAOYSA-N
MW1962.74 g/mol
LogP21.26
Rot. Bonds20

About 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)

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) (PubChem CID 158140599) has the molecular formula C116H108BClN4O8P4Pd and a molecular weight of 1962.74 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-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)
PubChem CID158140599
Molecular FormulaC116H108BClN4O8P4Pd
Molecular Weight1962.74 g/mol
Exact Mass1960.59
IUPAC Name4-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)
SMILESCCOC(=O)C(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.CCOC(=O)C(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.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/C19H18N2O3.4C18H15P.C17H25BO4.C8H5ClN2O.Pd/c1-3-24-19(23)12(2)13-8-10-14(11-9-13)17-15-6-4-5-7-16(15)18(22)21-20-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-20-15(19)12(2)13-8-10-14(11-9-13)18-21-16(3,4)17(5,6)22-18;9-7-5-3-1-2-4-6(5)8(12)11-10-7;/h4-12H,3H2,1-2H3,(H,21,22);4*1-15H;8-12H,7H2,1-6H3;1-4H,(H,11,12);
InChIKeyFTWSOBDVQUIBBN-UHFFFAOYSA-N
XLogP21.26
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001962.74
LogP ≤ 521.26
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;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) 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;[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
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate
CID 169401731
ethyl (2S)-2-phenylpropanoate
CID 7204861
2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one
CID 67216679
ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate
CID 68776630
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
ethyl 2-methyl-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-phenylpyrrole-3-carboxylate
CID 11247902
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
4-(4-butylphenyl)-2H-phthalazin-1-one
CID 28901933

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCOC(=O)C(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.CCOC(=O)C(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.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;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)?
The InChIKey is FTWSOBDVQUIBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.4C18H15P.C17H25BO4.C8H5ClN2O.Pd/c1-3-24-19(23)12(2)13-8-10-14(11-9-13)17-15-6-4-5-7-16(15)18(22)21-20-17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-20-15(19)12(2)13-8-10-14(11-9-13)18-21-16(3,4)17(5,6)22-18;9-7-5-3-1-2-4-6(5)8(12)11-10-7;/h4-12H,3H2,1-2H3,(H,21,22);4*1-15H;8-12H,7H2,1-6H3;1-4H,(H,11,12);.
What are the key properties of 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)?
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) has a molecular weight of 1962.74 g/mol, XLogP of 21.26, 20 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;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) is sourced from PubChem (CID 158140599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).