(2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane

C28H5BF16O2 — CID 141052331

About (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane

(2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane (PubChem CID 141052331) has the molecular formula C28H5BF16O2 and a molecular weight of 688.13 g/mol. Its IUPAC name is (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane.

Molecular Properties

• Compound Name: (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane
• PubChem CID: 141052331
• Molecular Formula: C28H5BF16O2
• Molecular Weight: 688.13 g/mol
• Exact Mass: 688.01
• IUPAC Name: (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane
• SMILES: Fc1ccc(F)c(B(Oc2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c3c(F)c(F)ccc23)c1
• InChI: InChI=1S/C28H5BF16O2/c30-6-1-3-9(31)8(5-6)29(46-27-7-2-4-10(32)14(33)11(7)15(34)22(41)25(27)44)47-28-13(18(37)21(40)24(43)26(28)45)12-16(35)19(38)23(42)20(39)17(12)36/h1-5H
• InChIKey: ARKHAZBDVIMRIL-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.13
LogP ≤ 5	8.59
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'}

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane?

The IUPAC name of (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane (CID 141052331) is (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane.

What is the SMILES notation for (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane?

The canonical SMILES for (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane is Fc1ccc(F)c(B(Oc2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c3c(F)c(F)ccc23)c1.

What is the InChIKey of (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane?

The InChIKey is ARKHAZBDVIMRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H5BF16O2/c30-6-1-3-9(31)8(5-6)29(46-27-7-2-4-10(32)14(33)11(7)15(34)22(41)25(27)44)47-28-13(18(37)21(40)24(43)26(28)45)12-16(35)19(38)23(42)20(39)17(12)36/h1-5H.

What are the key properties of (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane?

(2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane has a molecular weight of 688.13 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-difluorophenyl)-(2,3,4,5,6-pentafluoronaphthalen-1-yl)oxy-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane is sourced from PubChem (CID 141052331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).