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

C28H12BF20N — CID 87778119

IUPACdiethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC[NH2+]CC.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.C4H11N/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;1-3-5-4-2/h;5H,3-4H2,1-2H3/q-1;/p+1
InChIKeyAMZUMOCCZBCJJC-UHFFFAOYSA-O
MW753.18 g/mol
LogP5.44
Rot. Bonds6

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

diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 87778119) has the molecular formula C28H12BF20N and a molecular weight of 753.18 g/mol. Its IUPAC name is diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namediethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID87778119
Molecular FormulaC28H12BF20N
Molecular Weight753.18 g/mol
Exact Mass753.07
IUPAC Namediethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC[NH2+]CC.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.C4H11N/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;1-3-5-4-2/h;5H,3-4H2,1-2H3/q-1;/p+1
InChIKeyAMZUMOCCZBCJJC-UHFFFAOYSA-O
XLogP5.44
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.18
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 87778119) is diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC[NH2+]CC.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 diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is AMZUMOCCZBCJJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C4H11N/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;1-3-5-4-2/h;5H,3-4H2,1-2H3/q-1;/p+1.
What are the key properties of diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 753.18 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 87778119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).