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

C69H130BF8P — CID 22637794

IUPAC(5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
SMILESCCCC(CC)CCC(C)C[B-](CC(C)CCC(CC)CCC)(CC(C)CCC(CC)CCC)CC(C)CCC(CC)CCC.CCCCCC[PH+](CC(C)CCC(CC)CCC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C44H92B.C25H37F8P/c1-13-21-41(17-5)29-25-37(9)33-45(34-38(10)26-30-42(18-6)22-14-2,35-39(11)27-31-43(19-7)23-15-3)36-40(12)28-32-44(20-8)24-16-4;1-5-8-9-10-14-34(16-17(4)12-13-18(7-3)11-6-2)20-15-19(26)22(27)21(23(20)28)24(29,30)25(31,32)33/h37-44H,13-36H2,1-12H3;15,17-18H,5-14,16H2,1-4H3/q-1;/p+1
InChIKeyRXSGWYYWSNPUIU-UHFFFAOYSA-O
MW1153.57 g/mol
LogP25.83
Rot. Bonds47

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

(5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide (PubChem CID 22637794) has the molecular formula C69H130BF8P and a molecular weight of 1153.57 g/mol. Its IUPAC name is (5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide.

Molecular Properties

Compound Name(5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
PubChem CID22637794
Molecular FormulaC69H130BF8P
Molecular Weight1153.57 g/mol
Exact Mass1152.99
IUPAC Name(5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
SMILESCCCC(CC)CCC(C)C[B-](CC(C)CCC(CC)CCC)(CC(C)CCC(CC)CCC)CC(C)CCC(CC)CCC.CCCCCC[PH+](CC(C)CCC(CC)CCC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C44H92B.C25H37F8P/c1-13-21-41(17-5)29-25-37(9)33-45(34-38(10)26-30-42(18-6)22-14-2,35-39(11)27-31-43(19-7)23-15-3)36-40(12)28-32-44(20-8)24-16-4;1-5-8-9-10-14-34(16-17(4)12-13-18(7-3)11-6-2)20-15-19(26)22(27)21(23(20)28)24(29,30)25(31,32)33/h37-44H,13-36H2,1-12H3;15,17-18H,5-14,16H2,1-4H3/q-1;/p+1
InChIKeyRXSGWYYWSNPUIU-UHFFFAOYSA-O
XLogP25.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds47
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.57
LogP ≤ 525.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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

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Related Compounds

butyl-nonyl-(2,3,4,5-tetrafluorophenyl)phosphanium;tetrakis(2-methylpentyl)boranuide
CID 22637807
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
(2,5-difluorophenyl)-(3-ethylheptyl)-propylphosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637796
tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637381
(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637379
(2,4-difluorophenyl)-ethyl-(5-ethyl-2-methyloctyl)phosphanium
CID 23123032
2,4,5-trifluoro-N-methyl-N-(2-methylpentyl)-3-(1,1,2,2,2-pentafluoroethyl)aniline
CID 22637791
N-ethyl-N-(5-ethyl-2-methyloctyl)-2,3,4,5-tetrafluoroaniline
CID 22638279
2,4,5-trifluoro-N-(fluoromethyl)-N-hexyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
CID 22637413
butyl-ethyl-(2,3,4,5-tetrafluorophenyl)phosphanium
CID 23123044
2,4,5-trifluoro-N-(1,1,2,2,3,3-hexafluorononyl)-N-methyl-3-(1,1,2,2,2-pentafluoroethyl)aniline
CID 22637868
3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide
CID 22638269

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The IUPAC name of (5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide (CID 22637794) is (5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide.
What is the SMILES notation for (5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The canonical SMILES for (5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide is CCCC(CC)CCC(C)C[B-](CC(C)CCC(CC)CCC)(CC(C)CCC(CC)CCC)CC(C)CCC(CC)CCC.CCCCCC[PH+](CC(C)CCC(CC)CCC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.
What is the InChIKey of (5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The InChIKey is RXSGWYYWSNPUIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H92B.C25H37F8P/c1-13-21-41(17-5)29-25-37(9)33-45(34-38(10)26-30-42(18-6)22-14-2,35-39(11)27-31-43(19-7)23-15-3)36-40(12)28-32-44(20-8)24-16-4;1-5-8-9-10-14-34(16-17(4)12-13-18(7-3)11-6-2)20-15-19(26)22(27)21(23(20)28)24(29,30)25(31,32)33/h37-44H,13-36H2,1-12H3;15,17-18H,5-14,16H2,1-4H3/q-1;/p+1.
What are the key properties of (5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide?
(5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide has a molecular weight of 1153.57 g/mol, XLogP of 25.83, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-methyloctyl)-hexyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]phosphanium;tetrakis(5-ethyl-2-methyloctyl)boranuide is sourced from PubChem (CID 22637794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).