ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide

C57H91BF17N — CID 22637426

IUPACethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CC.CCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H68B.C14H3F11.C11H19F6N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-3-5-6-7-8-9(12,13)10(14,15)11(16,17)18-4-2/h5-32H2,1-4H3;1H3;18H,3-8H2,1-2H3/q-1;;/p+1
InChIKeyGOSVSBXPMWQZOI-UHFFFAOYSA-O
MW1124.14 g/mol
LogP22.07
Rot. Bonds38

About ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide

ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide (PubChem CID 22637426) has the molecular formula C57H91BF17N and a molecular weight of 1124.14 g/mol. Its IUPAC name is ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide.

Molecular Properties

Compound Nameethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide
PubChem CID22637426
Molecular FormulaC57H91BF17N
Molecular Weight1124.14 g/mol
Exact Mass1123.70
IUPAC Nameethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CC.CCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H68B.C14H3F11.C11H19F6N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-3-5-6-7-8-9(12,13)10(14,15)11(16,17)18-4-2/h5-32H2,1-4H3;1H3;18H,3-8H2,1-2H3/q-1;;/p+1
InChIKeyGOSVSBXPMWQZOI-UHFFFAOYSA-O
XLogP22.07
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.14
LogP ≤ 522.07
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide?
The IUPAC name of ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide (CID 22637426) is ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide.
What is the SMILES notation for ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide?
The canonical SMILES for ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide is CCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CC.CCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide?
The InChIKey is GOSVSBXPMWQZOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H68B.C14H3F11.C11H19F6N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-3-5-6-7-8-9(12,13)10(14,15)11(16,17)18-4-2/h5-32H2,1-4H3;1H3;18H,3-8H2,1-2H3/q-1;;/p+1.
What are the key properties of ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide?
ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide has a molecular weight of 1124.14 g/mol, XLogP of 22.07, 38 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraoctylboranuide is sourced from PubChem (CID 22637426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).