acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate

C76H84BF20NO2P2Pd — CID 174104461

IUPACacetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate
SMILESCC#N.CC(=O)[O-].CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Pd+2]
InChIInChI=1S/C24BF20.2C24H39P.C2H3N.C2H4O2.Pd/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-2-3-4-25(23-11-17-5-18(12-23)7-19(6-17)13-23)24-14-20-8-21(15-24)10-22(9-20)16-24;1-2-3;1-2(3)4;/h;2*17-22H,2-16H2,1H3;1H3;1H3,(H,3,4);/q-1;;;;;+2/p-1
InChIKeyYEFZGZFPULOBGE-UHFFFAOYSA-M
MW1602.65 g/mol
LogP19.54
Rot. Bonds14

About acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate

acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate (PubChem CID 174104461) has the molecular formula C76H84BF20NO2P2Pd and a molecular weight of 1602.65 g/mol. Its IUPAC name is acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate.

Molecular Properties

Compound Nameacetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate
PubChem CID174104461
Molecular FormulaC76H84BF20NO2P2Pd
Molecular Weight1602.65 g/mol
Exact Mass1601.48
IUPAC Nameacetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate
SMILESCC#N.CC(=O)[O-].CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Pd+2]
InChIInChI=1S/C24BF20.2C24H39P.C2H3N.C2H4O2.Pd/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-2-3-4-25(23-11-17-5-18(12-23)7-19(6-17)13-23)24-14-20-8-21(15-24)10-22(9-20)16-24;1-2-3;1-2(3)4;/h;2*17-22H,2-16H2,1H3;1H3;1H3,(H,3,4);/q-1;;;;;+2/p-1
InChIKeyYEFZGZFPULOBGE-UHFFFAOYSA-M
XLogP19.54
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001602.65
LogP ≤ 519.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(1-adamantyl)-butylphosphane;hydrobromide
CID 153370159
palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate
CID 175989138
1-adamantyl-butyl-[(5R)-3-ethyl-3-bicyclo[3.3.1]nonanyl]phosphane
CID 122694035
ethylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87610045
bis(acetonitrile);3-diphenylphosphanylpropyl(diphenyl)phosphane;palladium(2+);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 11982150
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylphosphanium
CID 134716571
zinc;tributylphosphane;diacetate
CID 158741952
copper;bis(tributylphosphane);diacetate
CID 173453696
methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 177344479
methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139834014
dibutyl-cyclohexyl-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87935440
acetonitrile;nickel(2+);diacetate
CID 161496135

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate?
The IUPAC name of acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate (CID 174104461) is acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate.
What is the SMILES notation for acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate?
The canonical SMILES for acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate is CC#N.CC(=O)[O-].CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Pd+2].
What is the InChIKey of acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate?
The InChIKey is YEFZGZFPULOBGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24BF20.2C24H39P.C2H3N.C2H4O2.Pd/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-2-3-4-25(23-11-17-5-18(12-23)7-19(6-17)13-23)24-14-20-8-21(15-24)10-22(9-20)16-24;1-2-3;1-2(3)4;/h;2*17-22H,2-16H2,1H3;1H3;1H3,(H,3,4);/q-1;;;;;+2/p-1.
What are the key properties of acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate?
acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate has a molecular weight of 1602.65 g/mol, XLogP of 19.54, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(bis(1-adamantyl)-butylphosphane);palladium(2+);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;acetate is sourced from PubChem (CID 174104461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).