(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid

C28H11BF8O2 — CID 141042621

About (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid

(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid (PubChem CID 141042621) has the molecular formula C28H11BF8O2 and a molecular weight of 542.19 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid
• PubChem CID: 141042621
• Molecular Formula: C28H11BF8O2
• Molecular Weight: 542.19 g/mol
• Exact Mass: 542.07
• IUPAC Name: (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid
• SMILES: OB(Oc1c(F)c(F)c2c(F)c(F)c3c(F)ccc4ccc1c2c43)c1ccccc1-c1cc(F)cc(F)c1F
• InChI: InChI=1S/C28H11BF8O2/c30-12-9-15(23(33)18(32)10-12)13-3-1-2-4-16(13)29(38)39-28-14-7-5-11-6-8-17(31)21-19(11)20(14)22(25(35)24(21)34)26(36)27(28)37/h1-10,38H
• InChIKey: SSLPOHZHSKPOKJ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.19
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid?

The IUPAC name of (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid (CID 141042621) is (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid.

What is the SMILES notation for (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid?

The canonical SMILES for (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid is OB(Oc1c(F)c(F)c2c(F)c(F)c3c(F)ccc4ccc1c2c43)c1ccccc1-c1cc(F)cc(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid?

The InChIKey is SSLPOHZHSKPOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H11BF8O2/c30-12-9-15(23(33)18(32)10-12)13-3-1-2-4-16(13)29(38)39-28-14-7-5-11-6-8-17(31)21-19(11)20(14)22(25(35)24(21)34)26(36)27(28)37/h1-10,38H.

What are the key properties of (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid?

(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid has a molecular weight of 542.19 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenyl]borinic acid is sourced from PubChem (CID 141042621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).