tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide

C24H5BF15- — CID 11498398

IUPACtris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide
SMILESFc1c(F)c(F)c([B-](c2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24H5BF15/c26-10-7(11(27)17(33)22(38)16(10)32)25(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/q-1
InChIKeyJYXJDRZFOMOCMD-UHFFFAOYSA-N
MW589.09 g/mol
LogP5.15
Rot. Bonds4

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

tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide (PubChem CID 11498398) has the molecular formula C24H5BF15- and a molecular weight of 589.09 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide
PubChem CID11498398
Molecular FormulaC24H5BF15-
Molecular Weight589.09 g/mol
Exact Mass589.03
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide
SMILESFc1c(F)c(F)c([B-](c2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24H5BF15/c26-10-7(11(27)17(33)22(38)16(10)32)25(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/q-1
InChIKeyJYXJDRZFOMOCMD-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 55.15
H-Bond Donors ≤ 50
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 tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide (CID 11498398) is tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide is Fc1c(F)c(F)c([B-](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)-phenylboranuide?
The InChIKey is JYXJDRZFOMOCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H5BF15/c26-10-7(11(27)17(33)22(38)16(10)32)25(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/q-1.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide?
tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide has a molecular weight of 589.09 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-phenylboranuide is sourced from PubChem (CID 11498398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).