(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane

C₃₄H₁₀BF₁₃O₂ — CID 141042491

About (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane

(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane (PubChem CID 141042491) has the molecular formula C₃₄H₁₀BF₁₃O₂ and a molecular weight of 708.24 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane
• PubChem CID: 141042491
• Molecular Formula: C₃₄H₁₀BF₁₃O₂
• Molecular Weight: 708.24 g/mol
• Exact Mass: 708.06
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane
• SMILES: Fc1cc(F)c(F)c(-c2ccccc2OB(Oc2c(F)c(F)c3c(F)c(F)c4c(F)ccc5ccc2c3c54)c2c(F)c(F)c(F)c(F)c2F)c1
• InChI: InChI=1S/C34H10BF13O2/c36-12-9-15(24(39)17(38)10-12)13-3-1-2-4-18(13)49-35(23-28(43)30(45)32(47)31(46)29(23)44)50-34-14-7-5-11-6-8-16(37)21-19(11)20(14)22(26(41)25(21)40)27(42)33(34)48/h1-10H
• InChIKey: INWMTZXTGMIKJA-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.24
LogP ≤ 5	9.91
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-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane (CID 141042491) is (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane.

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

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane is Fc1cc(F)c(F)c(-c2ccccc2OB(Oc2c(F)c(F)c3c(F)c(F)c4c(F)ccc5ccc2c3c54)c2c(F)c(F)c(F)c(F)c2F)c1.

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

The InChIKey is INWMTZXTGMIKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10BF13O2/c36-12-9-15(24(39)17(38)10-12)13-3-1-2-4-18(13)49-35(23-28(43)30(45)32(47)31(46)29(23)44)50-34-14-7-5-11-6-8-16(37)21-19(11)20(14)22(26(41)25(21)40)27(42)33(34)48/h1-10H.

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

(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane has a molecular weight of 708.24 g/mol, XLogP of 9.91, 6 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-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-[2-(2,3,5-trifluorophenyl)phenoxy]borane is sourced from PubChem (CID 141042491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141042491 — identifiers, structure, computed properties (public domain)

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