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

C18BF15 — CID 582056

IUPACtris(2,3,4,5,6-pentafluorophenyl)borane
SMILESFc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15/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
InChIKeyOBAJXDYVZBHCGT-UHFFFAOYSA-N
MW511.98 g/mol
LogP4.29
Rot. Bonds3

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

tris(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 582056) has the molecular formula C18BF15 and a molecular weight of 511.98 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID582056
Molecular FormulaC18BF15
Molecular Weight511.98 g/mol
Exact Mass511.99
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)borane
SMILESFc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15/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
InChIKeyOBAJXDYVZBHCGT-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 54.29
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)borane?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)borane (CID 582056) is tris(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)borane is Fc1c(F)c(F)c(B(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)borane?
The InChIKey is OBAJXDYVZBHCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18BF15/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.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)borane?
tris(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 511.98 g/mol, XLogP of 4.29, 3 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)borane is sourced from PubChem (CID 582056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).