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

C24H7BF15N — CID 139048441

IUPACtris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide
SMILESFc1c(F)c(F)c([B-]([NH2+]c2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24H7BF15N/c26-10-7(11(27)17(33)22(38)16(10)32)25(41-6-4-2-1-3-5-6,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31/h1-5H,41H2
InChIKeyLWBIOQRXLHPRBW-UHFFFAOYSA-N
MW605.11 g/mol
LogP4.64
Rot. Bonds5

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

tris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide (PubChem CID 139048441) has the molecular formula C24H7BF15N and a molecular weight of 605.11 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide
PubChem CID139048441
Molecular FormulaC24H7BF15N
Molecular Weight605.11 g/mol
Exact Mass605.04
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide
SMILESFc1c(F)c(F)c([B-]([NH2+]c2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24H7BF15N/c26-10-7(11(27)17(33)22(38)16(10)32)25(41-6-4-2-1-3-5-6,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31/h1-5H,41H2
InChIKeyLWBIOQRXLHPRBW-UHFFFAOYSA-N
XLogP4.64
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.11
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 tris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide (CID 139048441) is tris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide is Fc1c(F)c(F)c([B-]([NH2+]c2ccccc2)(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 tris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide?
The InChIKey is LWBIOQRXLHPRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H7BF15N/c26-10-7(11(27)17(33)22(38)16(10)32)25(41-6-4-2-1-3-5-6,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31/h1-5H,41H2.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide has a molecular weight of 605.11 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-(phenylazaniumyl)boranuide is sourced from PubChem (CID 139048441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).