triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide

C31H16BF22N — CID 22113827

IUPACtriethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide
SMILESCC[NH+](CC)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(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C25BF22.C6H15N/c27-6-1(25(46,47)48)7(28)9(30)2(8(6)29)26(3-10(31)16(37)22(43)17(38)11(3)32,4-12(33)18(39)23(44)19(40)13(4)34)5-14(35)20(41)24(45)21(42)15(5)36;1-4-7(5-2)6-3/h;4-6H2,1-3H3/q-1;/p+1
InChIKeyISZQJIYZUASBRA-UHFFFAOYSA-O
MW831.24 g/mol
LogP6.66
Rot. Bonds7

About triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide

triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide (PubChem CID 22113827) has the molecular formula C31H16BF22N and a molecular weight of 831.24 g/mol. Its IUPAC name is triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Nametriethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide
PubChem CID22113827
Molecular FormulaC31H16BF22N
Molecular Weight831.24 g/mol
Exact Mass831.10
IUPAC Nametriethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide
SMILESCC[NH+](CC)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(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C25BF22.C6H15N/c27-6-1(25(46,47)48)7(28)9(30)2(8(6)29)26(3-10(31)16(37)22(43)17(38)11(3)32,4-12(33)18(39)23(44)19(40)13(4)34)5-14(35)20(41)24(45)21(42)15(5)36;1-4-7(5-2)6-3/h;4-6H2,1-3H3/q-1;/p+1
InChIKeyISZQJIYZUASBRA-UHFFFAOYSA-O
XLogP6.66
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.24
LogP ≤ 56.66
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 triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide (CID 22113827) is triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide is CC[NH+](CC)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(C(F)(F)F)c(F)c2F)c(F)c1F.
What is the InChIKey of triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide?
The InChIKey is ISZQJIYZUASBRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25BF22.C6H15N/c27-6-1(25(46,47)48)7(28)9(30)2(8(6)29)26(3-10(31)16(37)22(43)17(38)11(3)32,4-12(33)18(39)23(44)19(40)13(4)34)5-14(35)20(41)24(45)21(42)15(5)36;1-4-7(5-2)6-3/h;4-6H2,1-3H3/q-1;/p+1.
What are the key properties of triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide?
triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide has a molecular weight of 831.24 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 22113827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).