dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C33H22BF20N — CID 18629591

IUPACdibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCC[NH+](C)CCCC.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.C9H21N/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;1-4-6-8-10(3)9-7-5-2/h;4-9H2,1-3H3/q-1;/p+1
InChIKeyPJYNJEJDDPGAQB-UHFFFAOYSA-O
MW823.32 g/mol
LogP6.95
Rot. Bonds10

About dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 18629591) has the molecular formula C33H22BF20N and a molecular weight of 823.32 g/mol. Its IUPAC name is dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namedibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID18629591
Molecular FormulaC33H22BF20N
Molecular Weight823.32 g/mol
Exact Mass823.15
IUPAC Namedibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCC[NH+](C)CCCC.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.C9H21N/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;1-4-6-8-10(3)9-7-5-2/h;4-9H2,1-3H3/q-1;/p+1
InChIKeyPJYNJEJDDPGAQB-UHFFFAOYSA-O
XLogP6.95
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.32
LogP ≤ 56.95
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 dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 18629591) is dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCC[NH+](C)CCCC.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 dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is PJYNJEJDDPGAQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C9H21N/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;1-4-6-8-10(3)9-7-5-2/h;4-9H2,1-3H3/q-1;/p+1.
What are the key properties of dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 823.32 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(methyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 18629591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).