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

C26H13BF15N — CID 139106137

IUPACdimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[NH+](C)c1ccccc1.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18HBF15.C8H11N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-9(2)8-6-4-3-5-7-8/h19H;3-7H,1-2H3/q-1;/p+1
InChIKeyACGROKOIHAGUQX-UHFFFAOYSA-O
MW635.18 g/mol
LogP4.48
Rot. Bonds4

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

dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139106137) has the molecular formula C26H13BF15N and a molecular weight of 635.18 g/mol. Its IUPAC name is dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namedimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139106137
Molecular FormulaC26H13BF15N
Molecular Weight635.18 g/mol
Exact Mass635.09
IUPAC Namedimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[NH+](C)c1ccccc1.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18HBF15.C8H11N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-9(2)8-6-4-3-5-7-8/h19H;3-7H,1-2H3/q-1;/p+1
InChIKeyACGROKOIHAGUQX-UHFFFAOYSA-O
XLogP4.48
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.18
LogP ≤ 54.48
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 dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139106137) is dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is C[NH+](C)c1ccccc1.Fc1c(F)c(F)c([BH-](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 dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is ACGROKOIHAGUQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18HBF15.C8H11N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-9(2)8-6-4-3-5-7-8/h19H;3-7H,1-2H3/q-1;/p+1.
What are the key properties of dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 635.18 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenyl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139106137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).