(5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide

C65H108BF16N — CID 22637391

IUPAC(5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide
SMILESCCCCCCCCC[B-](CCCCCCCCC)(CCCCCCCCC)CCCCCCCCC.CCC[NH2+]CC(C)CCC(CC)CCC.Fc1c(F)c(F)c(-c2c(C(F)(F)F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C36H76B.C15F16.C14H31N/c1-5-9-13-17-21-25-29-33-37(34-30-26-22-18-14-10-6-2,35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4;16-5-2(6(17)10(21)12(23)9(5)20)1-3(13(24,25)15(29,30)31)7(18)11(22)8(19)4(1)14(26,27)28;1-5-8-14(7-3)10-9-13(4)12-15-11-6-2/h5-36H2,1-4H3;;13-15H,5-12H2,1-4H3/q-1;;/p+1
InChIKeyAXPCRBIVBHDIAF-UHFFFAOYSA-O
MW1218.37 g/mol
LogP24.78
Rot. Bonds44

About (5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide

(5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide (PubChem CID 22637391) has the molecular formula C65H108BF16N and a molecular weight of 1218.37 g/mol. Its IUPAC name is (5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide.

Molecular Properties

Compound Name(5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide
PubChem CID22637391
Molecular FormulaC65H108BF16N
Molecular Weight1218.37 g/mol
Exact Mass1217.83
IUPAC Name(5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide
SMILESCCCCCCCCC[B-](CCCCCCCCC)(CCCCCCCCC)CCCCCCCCC.CCC[NH2+]CC(C)CCC(CC)CCC.Fc1c(F)c(F)c(-c2c(C(F)(F)F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C36H76B.C15F16.C14H31N/c1-5-9-13-17-21-25-29-33-37(34-30-26-22-18-14-10-6-2,35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4;16-5-2(6(17)10(21)12(23)9(5)20)1-3(13(24,25)15(29,30)31)7(18)11(22)8(19)4(1)14(26,27)28;1-5-8-14(7-3)10-9-13(4)12-15-11-6-2/h5-36H2,1-4H3;;13-15H,5-12H2,1-4H3/q-1;;/p+1
InChIKeyAXPCRBIVBHDIAF-UHFFFAOYSA-O
XLogP24.78
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.37
LogP ≤ 524.78
H-Bond Donors ≤ 51
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide?
The IUPAC name of (5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide (CID 22637391) is (5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide.
What is the SMILES notation for (5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide?
The canonical SMILES for (5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide is CCCCCCCCC[B-](CCCCCCCCC)(CCCCCCCCC)CCCCCCCCC.CCC[NH2+]CC(C)CCC(CC)CCC.Fc1c(F)c(F)c(-c2c(C(F)(F)F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c(F)c1F.
What is the InChIKey of (5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide?
The InChIKey is AXPCRBIVBHDIAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H76B.C15F16.C14H31N/c1-5-9-13-17-21-25-29-33-37(34-30-26-22-18-14-10-6-2,35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4;16-5-2(6(17)10(21)12(23)9(5)20)1-3(13(24,25)15(29,30)31)7(18)11(22)8(19)4(1)14(26,27)28;1-5-8-14(7-3)10-9-13(4)12-15-11-6-2/h5-36H2,1-4H3;;13-15H,5-12H2,1-4H3/q-1;;/p+1.
What are the key properties of (5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide?
(5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide has a molecular weight of 1218.37 g/mol, XLogP of 24.78, 44 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-methyloctyl)-propylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetra(nonyl)boranuide is sourced from PubChem (CID 22637391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).