hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide

C54H86AlF16N — CID 22637659

IUPAChexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide
SMILESCCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCCCCCCCC[NH2+]CCCCCC.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/C15F16.C15H33N.4C6H13.Al/c16-5-2(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;1-3-5-7-9-10-11-13-15-16-14-12-8-6-4-2;4*1-4-5-6(2)3;/h;16H,3-15H2,1-2H3;4*6H,2,4-5H2,1,3H3;/q;;;;;;-1/p+1
InChIKeyDFRGIRZMCUODEU-UHFFFAOYSA-O
MW1080.24 g/mol
LogP20.20
Rot. Bonds31

About hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide

hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide (PubChem CID 22637659) has the molecular formula C54H86AlF16N and a molecular weight of 1080.24 g/mol. Its IUPAC name is hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide.

Molecular Properties

Compound Namehexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide
PubChem CID22637659
Molecular FormulaC54H86AlF16N
Molecular Weight1080.24 g/mol
Exact Mass1079.63
IUPAC Namehexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide
SMILESCCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCCCCCCCC[NH2+]CCCCCC.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/C15F16.C15H33N.4C6H13.Al/c16-5-2(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;1-3-5-7-9-10-11-13-15-16-14-12-8-6-4-2;4*1-4-5-6(2)3;/h;16H,3-15H2,1-2H3;4*6H,2,4-5H2,1,3H3;/q;;;;;;-1/p+1
InChIKeyDFRGIRZMCUODEU-UHFFFAOYSA-O
XLogP20.20
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.24
LogP ≤ 520.20
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide?
The IUPAC name of hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide (CID 22637659) is hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide.
What is the SMILES notation for hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide?
The canonical SMILES for hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide is CCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCCCCCCCC[NH2+]CCCCCC.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 hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide?
The InChIKey is DFRGIRZMCUODEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15F16.C15H33N.4C6H13.Al/c16-5-2(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;1-3-5-7-9-10-11-13-15-16-14-12-8-6-4-2;4*1-4-5-6(2)3;/h;16H,3-15H2,1-2H3;4*6H,2,4-5H2,1,3H3;/q;;;;;;-1/p+1.
What are the key properties of hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide?
hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide has a molecular weight of 1080.24 g/mol, XLogP of 20.20, 31 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)alumanuide is sourced from PubChem (CID 22637659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).