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

C25H8BF15 — CID 86749282

IUPACtoluene;tris(2,3,4,5,6-pentafluorophenyl)borane
SMILESCc1ccccc1.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
InChIInChI=1S/C18BF15.C7H8/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;1-7-5-3-2-4-6-7/h;2-6H,1H3
InChIKeyTVUTXLPFPJXJAZ-UHFFFAOYSA-N
MW604.12 g/mol
LogP6.28
Rot. Bonds3

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

toluene;tris(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 86749282) has the molecular formula C25H8BF15 and a molecular weight of 604.12 g/mol. Its IUPAC name is toluene;tris(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Nametoluene;tris(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID86749282
Molecular FormulaC25H8BF15
Molecular Weight604.12 g/mol
Exact Mass604.05
IUPAC Nametoluene;tris(2,3,4,5,6-pentafluorophenyl)borane
SMILESCc1ccccc1.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
InChIInChI=1S/C18BF15.C7H8/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;1-7-5-3-2-4-6-7/h;2-6H,1H3
InChIKeyTVUTXLPFPJXJAZ-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.12
LogP ≤ 56.28
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 toluene;tris(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of toluene;tris(2,3,4,5,6-pentafluorophenyl)borane (CID 86749282) is toluene;tris(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for toluene;tris(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for toluene;tris(2,3,4,5,6-pentafluorophenyl)borane is Cc1ccccc1.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 toluene;tris(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is TVUTXLPFPJXJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18BF15.C7H8/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;1-7-5-3-2-4-6-7/h;2-6H,1H3.
What are the key properties of toluene;tris(2,3,4,5,6-pentafluorophenyl)borane?
toluene;tris(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 604.12 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for toluene;tris(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 86749282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).