benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C33H19BF15NO — CID 139950647

IUPACbenzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[NH+](C)Cc1ccccc1.Oc1ccc([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)cc1
InChIInChI=1S/C24H5BF15O.C9H13N/c26-10-7(11(27)17(33)22(38)16(10)32)25(5-1-3-6(41)4-2-5,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31;1-10(2)8-9-6-4-3-5-7-9/h1-4,41H;3-7H,8H2,1-2H3/q-1;/p+1
InChIKeyOJBXIXKZARNEOX-UHFFFAOYSA-O
MW741.30 g/mol
LogP5.19
Rot. Bonds6

About benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide

benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139950647) has the molecular formula C33H19BF15NO and a molecular weight of 741.30 g/mol. Its IUPAC name is benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namebenzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139950647
Molecular FormulaC33H19BF15NO
Molecular Weight741.30 g/mol
Exact Mass741.13
IUPAC Namebenzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[NH+](C)Cc1ccccc1.Oc1ccc([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)cc1
InChIInChI=1S/C24H5BF15O.C9H13N/c26-10-7(11(27)17(33)22(38)16(10)32)25(5-1-3-6(41)4-2-5,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31;1-10(2)8-9-6-4-3-5-7-9/h1-4,41H;3-7H,8H2,1-2H3/q-1;/p+1
InChIKeyOJBXIXKZARNEOX-UHFFFAOYSA-O
XLogP5.19
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.30
LogP ≤ 55.19
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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Related Compounds

aluminum tris((4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 139844882
(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium
CID 22239776
tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide
CID 102345548
benzyl(dimethyl)azanium;tetrakis(2,6-difluoro-3-methylphenyl)boranuide
CID 87935585
tetramethylazanium;tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide
CID 11498397
dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)-(4-prop-2-enylphenyl)boranuide
CID 139690846
sodium (2,3,4,5,6-pentafluorophenyl)-triphenylboranuide
CID 139835857
bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
CID 139997769
benzyl(dimethyl)azanium phenoxide
CID 88771722
bis(4-ethenylphenyl)-bis(2,3,4,5,6-pentafluorophenyl)boranuide;dimethyl(phenyl)azanium
CID 22370886
benzyl(diethyl)azanium;tetrakis(2,3,4,5-tetrafluoro-6-methoxyphenyl)boranuide
CID 87935462
silver;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;toluene
CID 22335858

Frequently Asked Questions

What is the IUPAC name of benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139950647) is benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide is C[NH+](C)Cc1ccccc1.Oc1ccc([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)cc1.
What is the InChIKey of benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is OJBXIXKZARNEOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H5BF15O.C9H13N/c26-10-7(11(27)17(33)22(38)16(10)32)25(5-1-3-6(41)4-2-5,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31;1-10(2)8-9-6-4-3-5-7-9/h1-4,41H;3-7H,8H2,1-2H3/q-1;/p+1.
What are the key properties of benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 741.30 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(dimethyl)azanium;(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139950647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).