1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane)

C108H98BBrF3N9O6P4Pd — CID 164966990

IUPAC1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane)
SMILESCn1cc(-c2ccc(N)cc2F)cn1.Cn1cc(-c2ccc([N+](=O)[O-])cc2F)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=[N+]([O-])c1ccc(Br)c(F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C10H17BN2O2.C10H8FN3O2.C10H10FN3.C6H3BrFNO2.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-13-6-7(5-12-13)9-3-2-8(14(15)16)4-10(9)11;1-14-6-7(5-13-14)9-3-2-8(12)4-10(9)11;7-5-2-1-4(9(10)11)3-6(5)8;/h4*1-15H;6-7H,1-5H3;2-6H,1H3;2-6H,12H2,1H3;1-3H;
InChIKeyCPQCXCTZQLNXMJ-UHFFFAOYSA-N
MW1996.05 g/mol
LogP20.94
Rot. Bonds17

About 1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane)

1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane) (PubChem CID 164966990) has the molecular formula C108H98BBrF3N9O6P4Pd and a molecular weight of 1996.05 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane)
PubChem CID164966990
Molecular FormulaC108H98BBrF3N9O6P4Pd
Molecular Weight1996.05 g/mol
Exact Mass1993.49
IUPAC Name1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane)
SMILESCn1cc(-c2ccc(N)cc2F)cn1.Cn1cc(-c2ccc([N+](=O)[O-])cc2F)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=[N+]([O-])c1ccc(Br)c(F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C10H17BN2O2.C10H8FN3O2.C10H10FN3.C6H3BrFNO2.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-13-6-7(5-12-13)9-3-2-8(14(15)16)4-10(9)11;1-14-6-7(5-13-14)9-3-2-8(12)4-10(9)11;7-5-2-1-4(9(10)11)3-6(5)8;/h4*1-15H;6-7H,1-5H3;2-6H,1H3;2-6H,12H2,1H3;1-3H;
InChIKeyCPQCXCTZQLNXMJ-UHFFFAOYSA-N
XLogP20.94
TPSA184.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001996.05
LogP ≤ 520.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 157789645
CID 157789645
4-Bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-(1-methylpyrazol-4-yl)aniline;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167597109

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane) (CID 164966990) is 1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane) is Cn1cc(-c2ccc(N)cc2F)cn1.Cn1cc(-c2ccc([N+](=O)[O-])cc2F)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=[N+]([O-])c1ccc(Br)c(F)c1.[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 1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane)?
The InChIKey is CPQCXCTZQLNXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C10H17BN2O2.C10H8FN3O2.C10H10FN3.C6H3BrFNO2.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-13-6-7(5-12-13)9-3-2-8(14(15)16)4-10(9)11;1-14-6-7(5-13-14)9-3-2-8(12)4-10(9)11;7-5-2-1-4(9(10)11)3-6(5)8;/h4*1-15H;6-7H,1-5H3;2-6H,1H3;2-6H,12H2,1H3;1-3H;.
What are the key properties of 1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane)?
1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1996.05 g/mol, XLogP of 20.94, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-nitrobenzene;3-fluoro-4-(1-methylpyrazol-4-yl)aniline;4-(2-fluoro-4-nitrophenyl)-1-methylpyrazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 164966990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).