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

C54H62BF40N — CID 22637828

IUPACethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
SMILESCCCCCCC(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.CC[NH2+]C.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/C36H52BF24.C15F16.C3H9N/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;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;1-3-4-2/h5-24H2,1-4H3;;4H,3H2,1-2H3/q-1;;/p+1
InChIKeyKYIHISFNGDHLLJ-UHFFFAOYSA-O
MW1495.83 g/mol
LogP23.44
Rot. Bonds35

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

ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide (PubChem CID 22637828) has the molecular formula C54H62BF40N and a molecular weight of 1495.83 g/mol. Its IUPAC name is ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide.

Molecular Properties

Compound Nameethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
PubChem CID22637828
Molecular FormulaC54H62BF40N
Molecular Weight1495.83 g/mol
Exact Mass1495.43
IUPAC Nameethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
SMILESCCCCCCC(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.CC[NH2+]C.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/C36H52BF24.C15F16.C3H9N/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;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;1-3-4-2/h5-24H2,1-4H3;;4H,3H2,1-2H3/q-1;;/p+1
InChIKeyKYIHISFNGDHLLJ-UHFFFAOYSA-O
XLogP23.44
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001495.83
LogP ≤ 523.44
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'}

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

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Frequently Asked Questions

What is the IUPAC name of ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?
The IUPAC name of ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide (CID 22637828) is ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide.
What is the SMILES notation for ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?
The canonical SMILES for ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;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.CC[NH2+]C.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 ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?
The InChIKey is KYIHISFNGDHLLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H52BF24.C15F16.C3H9N/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;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;1-3-4-2/h5-24H2,1-4H3;;4H,3H2,1-2H3/q-1;;/p+1.
What are the key properties of ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?
ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide has a molecular weight of 1495.83 g/mol, XLogP of 23.44, 35 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(methyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide is sourced from PubChem (CID 22637828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).