(benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C25H9BF15N — CID 139129604

IUPAC(benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-]([NH2+]Cc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C25H9BF15N/c27-11-8(12(28)18(34)23(39)17(11)33)26(42-6-7-4-2-1-3-5-7,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h1-5H,6,42H2
InChIKeyODQJXHDVBWZLAH-UHFFFAOYSA-N
MW619.14 g/mol
LogP4.50
Rot. Bonds6

About (benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide

(benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139129604) has the molecular formula C25H9BF15N and a molecular weight of 619.14 g/mol. Its IUPAC name is (benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name(benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139129604
Molecular FormulaC25H9BF15N
Molecular Weight619.14 g/mol
Exact Mass619.06
IUPAC Name(benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-]([NH2+]Cc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C25H9BF15N/c27-11-8(12(28)18(34)23(39)17(11)33)26(42-6-7-4-2-1-3-5-7,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h1-5H,6,42H2
InChIKeyODQJXHDVBWZLAH-UHFFFAOYSA-N
XLogP4.50
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.14
LogP ≤ 54.50
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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Related Compounds

benzyl-tris(2,3,4,5,6-pentafluorophenyl)plumbane
CID 134904859
tris(2,3,4,5,6-pentafluorophenyl)-(2-phenylethylidyneazaniumyl)boranuide
CID 100963419
dibenzylazanium iodide
CID 15533239
CID 139733382
CID 139733382
sodium (2,3,4,5,6-pentafluorophenyl)-triphenylboranuide
CID 139835857
1-benzyl-2-fluoropyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732504
tris(2,3,4,5,6-pentafluorophenyl)-(4-phenylmethoxyphenyl)boranuide
CID 102345548
1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731584
1-benzyl-4-(4-methylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731848
methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 23352825
benzyl-[(4-ethylphenyl)methyl]azanium
CID 7994180
iodobenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 22222054

Frequently Asked Questions

What is the IUPAC name of (benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of (benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139129604) is (benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for (benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for (benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-]([NH2+]Cc2ccccc2)(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 (benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is ODQJXHDVBWZLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H9BF15N/c27-11-8(12(28)18(34)23(39)17(11)33)26(42-6-7-4-2-1-3-5-7,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h1-5H,6,42H2.
What are the key properties of (benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
(benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 619.14 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylazaniumyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139129604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).