butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide

C61H82BF34N — CID 22638393

IUPACbutyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)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.CCCCCCCCC[NH2+]CCCC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C36H52BF24.C13H29N.C12F10/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;1-3-5-7-8-9-10-11-13-14-12-6-4-2;13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h5-24H2,1-4H3;14H,3-13H2,1-2H3;/q-1;;/p+1
InChIKeyIZZPHHJPYMNKLT-UHFFFAOYSA-O
MW1486.08 g/mol
LogP24.94
Rot. Bonds44

About butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide

butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide (PubChem CID 22638393) has the molecular formula C61H82BF34N and a molecular weight of 1486.08 g/mol. Its IUPAC name is butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide.

Molecular Properties

Compound Namebutyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
PubChem CID22638393
Molecular FormulaC61H82BF34N
Molecular Weight1486.08 g/mol
Exact Mass1485.60
IUPAC Namebutyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)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.CCCCCCCCC[NH2+]CCCC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C36H52BF24.C13H29N.C12F10/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;1-3-5-7-8-9-10-11-13-14-12-6-4-2;13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h5-24H2,1-4H3;14H,3-13H2,1-2H3;/q-1;;/p+1
InChIKeyIZZPHHJPYMNKLT-UHFFFAOYSA-O
XLogP24.94
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001486.08
LogP ≤ 524.94
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 butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?
The IUPAC name of butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide (CID 22638393) is butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide.
What is the SMILES notation for butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?
The canonical SMILES for butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)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.CCCCCCCCC[NH2+]CCCC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?
The InChIKey is IZZPHHJPYMNKLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H52BF24.C13H29N.C12F10/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;1-3-5-7-8-9-10-11-13-14-12-6-4-2;13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h5-24H2,1-4H3;14H,3-13H2,1-2H3;/q-1;;/p+1.
What are the key properties of butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?
butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide has a molecular weight of 1486.08 g/mol, XLogP of 24.94, 44 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide is sourced from PubChem (CID 22638393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).