dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C40H36BF20N — CID 175866120

IUPACdioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCC[NH2+]CCCCCCCC.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
InChIInChI=1S/C24BF20.C16H35N/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;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h;17H,3-16H2,1-2H3/q-1;/p+1
InChIKeyQSRZDIPVFCHCRV-UHFFFAOYSA-O
MW921.51 g/mol
LogP10.12
Rot. Bonds18

About dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 175866120) has the molecular formula C40H36BF20N and a molecular weight of 921.51 g/mol. Its IUPAC name is dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namedioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID175866120
Molecular FormulaC40H36BF20N
Molecular Weight921.51 g/mol
Exact Mass921.26
IUPAC Namedioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCC[NH2+]CCCCCCCC.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
InChIInChI=1S/C24BF20.C16H35N/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;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h;17H,3-16H2,1-2H3/q-1;/p+1
InChIKeyQSRZDIPVFCHCRV-UHFFFAOYSA-O
XLogP10.12
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.51
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylphosphanium
CID 134716571
dioctadecylazanium tetrafluoroborate
CID 140565722
ethylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87610045
methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 177344479
di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 23295666
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium
CID 177344477
methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139834014
octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide
CID 175823910
didodecylazanium fluoride
CID 87135434
butyl(dodecyl)azanium
CID 91941247
didodecylazanium;tetrakis(4-fluorophenyl)boranuide
CID 139833691
butyl(tetradecyl)azanium chloride
CID 20788665

Frequently Asked Questions

What is the IUPAC name of dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 175866120) is dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCC[NH2+]CCCCCCCC.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.
What is the InChIKey of dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is QSRZDIPVFCHCRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C16H35N/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;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h;17H,3-16H2,1-2H3/q-1;/p+1.
What are the key properties of dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 921.51 g/mol, XLogP of 10.12, 18 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dioctylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 175866120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).