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

C34H4BF19O2 — CID 141042507

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

(2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane (PubChem CID 141042507) has the molecular formula C34H4BF19O2 and a molecular weight of 816.18 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane
• PubChem CID: 141042507
• Molecular Formula: C34H4BF19O2
• Molecular Weight: 816.18 g/mol
• Exact Mass: 816.00
• IUPAC Name: (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane
• SMILES: Fc1c(F)c(F)c(OB(Oc2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c3c(F)c(F)c4c(F)ccc5ccc2c3c54)c(F)c1F
• InChI: InChI=1S/C34H4BF19O2/c36-7-4-2-5-1-3-6-9-8(5)10(7)15(37)16(38)11(9)17(39)21(43)14(6)35(56-34-31(53)28(50)26(48)29(51)32(34)54)55-33-13(20(42)24(46)27(49)30(33)52)12-18(40)22(44)25(47)23(45)19(12)41/h1-4H
• InChIKey: MTVFRAQPZUKCFF-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.18
LogP ≤ 5	10.75
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)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane?

The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane (CID 141042507) is (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane.

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

The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane is Fc1c(F)c(F)c(OB(Oc2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c3c(F)c(F)c4c(F)ccc5ccc2c3c54)c(F)c1F.

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

The InChIKey is MTVFRAQPZUKCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H4BF19O2/c36-7-4-2-5-1-3-6-9-8(5)10(7)15(37)16(38)11(9)17(39)21(43)14(6)35(56-34-31(53)28(50)26(48)29(51)32(34)54)55-33-13(20(42)24(46)27(49)30(33)52)12-18(40)22(44)25(47)23(45)19(12)41/h1-4H.

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

(2,3,4,5,6-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane has a molecular weight of 816.18 g/mol, XLogP of 10.75, 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-pentafluorophenoxy)-(2,3,4,5,6-pentafluoropyren-1-yl)-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenoxy]borane is sourced from PubChem (CID 141042507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).