butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide

C65H103BF21N — CID 22637428

IUPACbutyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;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.CCCC[NH2+]C(F)(F)C(F)(F)F.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/C44H92B.C15F16.C6H10F5N/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;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;1-2-3-4-12-6(10,11)5(7,8)9/h37-44H,13-36H2,1-12H3;;12H,2-4H2,1H3/q-1;;/p+1
InChIKeyUTNLHZVZYQOCEQ-UHFFFAOYSA-O
MW1308.32 g/mol
LogP25.05
Rot. Bonds38

About butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide

butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide (PubChem CID 22637428) has the molecular formula C65H103BF21N and a molecular weight of 1308.32 g/mol. Its IUPAC name is butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide.

Molecular Properties

Compound Namebutyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide
PubChem CID22637428
Molecular FormulaC65H103BF21N
Molecular Weight1308.32 g/mol
Exact Mass1307.78
IUPAC Namebutyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;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.CCCC[NH2+]C(F)(F)C(F)(F)F.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/C44H92B.C15F16.C6H10F5N/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;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;1-2-3-4-12-6(10,11)5(7,8)9/h37-44H,13-36H2,1-12H3;;12H,2-4H2,1H3/q-1;;/p+1
InChIKeyUTNLHZVZYQOCEQ-UHFFFAOYSA-O
XLogP25.05
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.32
LogP ≤ 525.05
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': 'N-C-halo', 'substructure': 'N/A'}

Analyze butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The IUPAC name of butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide (CID 22637428) is butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide.
What is the SMILES notation for butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The canonical SMILES for butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;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.CCCC[NH2+]C(F)(F)C(F)(F)F.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 butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide?
The InChIKey is UTNLHZVZYQOCEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H92B.C15F16.C6H10F5N/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;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;1-2-3-4-12-6(10,11)5(7,8)9/h37-44H,13-36H2,1-12H3;;12H,2-4H2,1H3/q-1;;/p+1.
What are the key properties of butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide?
butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide has a molecular weight of 1308.32 g/mol, XLogP of 25.05, 38 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(5-ethyl-2-methyloctyl)boranuide is sourced from PubChem (CID 22637428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).