tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium

C35H26BF20N — CID 177344477

IUPACtetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium
SMILESCCCCCCCC[N+](C)(C)C.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.C11H26N/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;1-5-6-7-8-9-10-11-12(2,3)4/h;5-11H2,1-4H3/q-1;+1
InChIKeyLTUFNSWSCKPQIX-UHFFFAOYSA-N
MW851.37 g/mol
LogP8.90
Rot. Bonds11

About tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium (PubChem CID 177344477) has the molecular formula C35H26BF20N and a molecular weight of 851.37 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium.

Molecular Properties

Compound Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium
PubChem CID177344477
Molecular FormulaC35H26BF20N
Molecular Weight851.37 g/mol
Exact Mass851.18
IUPAC Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium
SMILESCCCCCCCC[N+](C)(C)C.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.C11H26N/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;1-5-6-7-8-9-10-11-12(2,3)4/h;5-11H2,1-4H3/q-1;+1
InChIKeyLTUFNSWSCKPQIX-UHFFFAOYSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.37
LogP ≤ 58.90
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 177344479
trimethyl(tetradecyl)azanium tetrafluoroborate
CID 10871627
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
azanium;hexadecyl(trimethyl)azanium;ditetrafluoroborate
CID 174881338
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylphosphanium
CID 134716571
butyl(trimethyl)azanium;trimethyl(octyl)azanium
CID 87103767
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
trimethyl(octyl)azanium;trihydrobromide
CID 173358284
trimethyl(pentacontyl)azanium bromide
CID 118223247
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium?
The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium (CID 177344477) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium.
What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium?
The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium is CCCCCCCC[N+](C)(C)C.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 tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium?
The InChIKey is LTUFNSWSCKPQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C11H26N/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;1-5-6-7-8-9-10-11-12(2,3)4/h;5-11H2,1-4H3/q-1;+1.
What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium?
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium has a molecular weight of 851.37 g/mol, XLogP of 8.90, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium is sourced from PubChem (CID 177344477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).