ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide

C52H72BF32P — CID 22637727

About ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide

ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide (PubChem CID 22637727) has the molecular formula C52H72BF32P and a molecular weight of 1346.87 g/mol. Its IUPAC name is ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide.

Molecular Properties

• Compound Name: ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
• PubChem CID: 22637727
• Molecular Formula: C52H72BF32P
• Molecular Weight: 1346.87 g/mol
• Exact Mass: 1346.50
• IUPAC Name: ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
• SMILES: CCCCCCC(F)(F)C(F)(F)C(F)(F)[B-](C(F)(F)C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)C(F)(F)CCCCCC)C(F)(F)C(F)(F)C(F)(F)CCCCCC.CCCCCC[PH+](CC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F
• InChI: InChI=1S/C36H52BF24.C16H19F8P/c1-5-9-13-17-21-25(38,39)29(46,47)33(54,55)37(34(56,57)30(48,49)26(40,41)22-18-14-10-6-2,35(58,59)31(50,51)27(42,43)23-19-15-11-7-3)36(60,61)32(52,53)28(44,45)24-20-16-12-8-4;1-3-5-6-7-8-25(4-2)11-9-10(17)13(18)12(14(11)19)15(20,21)16(22,23)24/h5-24H2,1-4H3;9H,3-8H2,1-2H3/q-1;/p+1
• InChIKey: NSKFREIKLRGCMB-UHFFFAOYSA-O
• XLogP: 23.29
• TPSA: 0.00 Ų
• Rotatable Bonds: 40
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1346.87
LogP ≤ 5	23.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?

The IUPAC name of ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide (CID 22637727) is ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide.

What is the SMILES notation for ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?

The canonical SMILES for ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide is CCCCCCC(F)(F)C(F)(F)C(F)(F)[B-](C(F)(F)C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)C(F)(F)CCCCCC)C(F)(F)C(F)(F)C(F)(F)CCCCCC.CCCCCC[PH+](CC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.

What is the InChIKey of ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?

The InChIKey is NSKFREIKLRGCMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H52BF24.C16H19F8P/c1-5-9-13-17-21-25(38,39)29(46,47)33(54,55)37(34(56,57)30(48,49)26(40,41)22-18-14-10-6-2,35(58,59)31(50,51)27(42,43)23-19-15-11-7-3)36(60,61)32(52,53)28(44,45)24-20-16-12-8-4;1-3-5-6-7-8-25(4-2)11-9-10(17)13(18)12(14(11)19)15(20,21)16(22,23)24/h5-24H2,1-4H3;9H,3-8H2,1-2H3/q-1;/p+1.

What are the key properties of ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?

ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide has a molecular weight of 1346.87 g/mol, XLogP of 23.29, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide is sourced from PubChem (CID 22637727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).