(2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane

C28H6BF13O2 — CID 141042565

About (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane

(2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane (PubChem CID 141042565) has the molecular formula C28H6BF13O2 and a molecular weight of 632.14 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane
• PubChem CID: 141042565
• Molecular Formula: C28H6BF13O2
• Molecular Weight: 632.14 g/mol
• Exact Mass: 632.03
• IUPAC Name: (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane
• SMILES: Fc1cc(F)c(F)c(B(Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c3c(F)c(F)c4c(F)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C28H6BF13O2/c30-8-5-10(17(33)12(32)6-8)29(44-28-25(41)22(38)21(37)23(39)26(28)42)43-27-9-3-1-7-2-4-11(31)15-13(7)14(9)16(19(35)18(15)34)20(36)24(27)40/h1-6H
• InChIKey: PCGOEPJVLBJAJD-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.14
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane?

The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane (CID 141042565) is (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane?

The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane is Fc1cc(F)c(F)c(B(Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c3c(F)c(F)c4c(F)ccc5ccc2c3c54)c1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane?

The InChIKey is PCGOEPJVLBJAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6BF13O2/c30-8-5-10(17(33)12(32)6-8)29(44-28-25(41)22(38)21(37)23(39)26(28)42)43-27-9-3-1-7-2-4-11(31)15-13(7)14(9)16(19(35)18(15)34)20(36)24(27)40/h1-6H.

What are the key properties of (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane?

(2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane has a molecular weight of 632.14 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(2,3,5-trifluorophenyl)borane is sourced from PubChem (CID 141042565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).