tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide

C36H29BF19NO — CID 22239837

IUPACtributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide
SMILESCCCC[NH+](CCCC)CCCC.Oc1c(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/C24HBF19O.C12H27N/c26-5-1(6(27)14(35)19(40)13(5)34)25(2-7(28)15(36)20(41)16(37)8(2)29,3-9(30)17(38)21(42)18(39)10(3)31)4-11(32)22(43)24(45)23(44)12(4)33;1-4-7-10-13(11-8-5-2)12-9-6-3/h45H;4-12H2,1-3H3/q-1;/p+1
InChIKeyLMZGMTLKXIWNCV-UHFFFAOYSA-O
MW863.41 g/mol
LogP7.68
Rot. Bonds13

About tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide

tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide (PubChem CID 22239837) has the molecular formula C36H29BF19NO and a molecular weight of 863.41 g/mol. Its IUPAC name is tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide.

Molecular Properties

Compound Nametributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide
PubChem CID22239837
Molecular FormulaC36H29BF19NO
Molecular Weight863.41 g/mol
Exact Mass863.20
IUPAC Nametributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide
SMILESCCCC[NH+](CCCC)CCCC.Oc1c(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/C24HBF19O.C12H27N/c26-5-1(6(27)14(35)19(40)13(5)34)25(2-7(28)15(36)20(41)16(37)8(2)29,3-9(30)17(38)21(42)18(39)10(3)31)4-11(32)22(43)24(45)23(44)12(4)33;1-4-7-10-13(11-8-5-2)12-9-6-3/h45H;4-12H2,1-3H3/q-1;/p+1
InChIKeyLMZGMTLKXIWNCV-UHFFFAOYSA-O
XLogP7.68
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.41
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide?
The IUPAC name of tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide (CID 22239837) is tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide.
What is the SMILES notation for tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide?
The canonical SMILES for tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide is CCCC[NH+](CCCC)CCCC.Oc1c(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 tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide?
The InChIKey is LMZGMTLKXIWNCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24HBF19O.C12H27N/c26-5-1(6(27)14(35)19(40)13(5)34)25(2-7(28)15(36)20(41)16(37)8(2)29,3-9(30)17(38)21(42)18(39)10(3)31)4-11(32)22(43)24(45)23(44)12(4)33;1-4-7-10-13(11-8-5-2)12-9-6-3/h45H;4-12H2,1-3H3/q-1;/p+1.
What are the key properties of tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide?
tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide has a molecular weight of 863.41 g/mol, XLogP of 7.68, 13 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributylazanium;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)boranuide is sourced from PubChem (CID 22239837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).