[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane

C24H4BF15 — CID 164532168

IUPAC[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane
SMILESFc1ccc(F)c(B(c2c(F)ccc(F)c2F)c2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C24H4BF15/c26-5-1-3-7(28)14(30)11(5)25(12-6(27)2-4-8(29)15(12)31)13-9(16(32)20(36)23(39)19(13)35)10-17(33)21(37)24(40)22(38)18(10)34/h1-4H
InChIKeyLQTQSFPLWMWWOZ-UHFFFAOYSA-N
MW588.08 g/mol
LogP5.96
Rot. Bonds4

About [2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane

[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane (PubChem CID 164532168) has the molecular formula C24H4BF15 and a molecular weight of 588.08 g/mol. Its IUPAC name is [2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane.

Molecular Properties

Compound Name[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane
PubChem CID164532168
Molecular FormulaC24H4BF15
Molecular Weight588.08 g/mol
Exact Mass588.02
IUPAC Name[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane
SMILESFc1ccc(F)c(B(c2c(F)ccc(F)c2F)c2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C24H4BF15/c26-5-1-3-7(28)14(30)11(5)25(12-6(27)2-4-8(29)15(12)31)13-9(16(32)20(36)23(39)19(13)35)10-17(33)21(37)24(40)22(38)18(10)34/h1-4H
InChIKeyLQTQSFPLWMWWOZ-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 55.96
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 [2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane?
The IUPAC name of [2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane (CID 164532168) is [2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane.
What is the SMILES notation for [2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane?
The canonical SMILES for [2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane is Fc1ccc(F)c(B(c2c(F)ccc(F)c2F)c2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)c1F.
What is the InChIKey of [2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane?
The InChIKey is LQTQSFPLWMWWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H4BF15/c26-5-1-3-7(28)14(30)11(5)25(12-6(27)2-4-8(29)15(12)31)13-9(16(32)20(36)23(39)19(13)35)10-17(33)21(37)24(40)22(38)18(10)34/h1-4H.
What are the key properties of [2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane?
[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane has a molecular weight of 588.08 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-bis(2,3,6-trifluorophenyl)borane is sourced from PubChem (CID 164532168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).