fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide

C42H61BF17N — CID 22638330

IUPACfluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CF.CCCCC[B-](CCCCC)(CCCCC)CCCCC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C20H44B.C12F10.C10H16F7N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-3-4-5-6-8(12,13)9(14,15)10(16,17)18-7-11/h5-20H2,1-4H3;;18H,2-7H2,1H3/q-1;;/p+1
InChIKeyGHHPFRBROPFXFD-UHFFFAOYSA-O
MW913.73 g/mol
LogP16.25
Rot. Bonds26

About fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide

fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide (PubChem CID 22638330) has the molecular formula C42H61BF17N and a molecular weight of 913.73 g/mol. Its IUPAC name is fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide.

Molecular Properties

Compound Namefluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide
PubChem CID22638330
Molecular FormulaC42H61BF17N
Molecular Weight913.73 g/mol
Exact Mass913.46
IUPAC Namefluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CF.CCCCC[B-](CCCCC)(CCCCC)CCCCC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C20H44B.C12F10.C10H16F7N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-3-4-5-6-8(12,13)9(14,15)10(16,17)18-7-11/h5-20H2,1-4H3;;18H,2-7H2,1H3/q-1;;/p+1
InChIKeyGHHPFRBROPFXFD-UHFFFAOYSA-O
XLogP16.25
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.73
LogP ≤ 516.25
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 fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide?
The IUPAC name of fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide (CID 22638330) is fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide.
What is the SMILES notation for fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide?
The canonical SMILES for fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide is CCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]CF.CCCCC[B-](CCCCC)(CCCCC)CCCCC.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide?
The InChIKey is GHHPFRBROPFXFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H44B.C12F10.C10H16F7N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-3-4-5-6-8(12,13)9(14,15)10(16,17)18-7-11/h5-20H2,1-4H3;;18H,2-7H2,1H3/q-1;;/p+1.
What are the key properties of fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide?
fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide has a molecular weight of 913.73 g/mol, XLogP of 16.25, 26 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl(1,1,2,2,3,3-hexafluorononyl)azanium;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;tetrapentylboranuide is sourced from PubChem (CID 22638330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).