3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide

C52H87AlF11N — CID 22637456

IUPAC3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide
SMILESCCCCCCCCC[NH2+]CCC(CC)CCCC.CCCCC[Al-](CCCCC)(CCCCC)CCCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H39N.C14H3F11.4C5H11.Al/c1-4-7-9-10-11-12-13-16-19-17-15-18(6-3)14-8-5-2;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;4*1-3-5-4-2;/h18-19H,4-17H2,1-3H3;1H3;4*1,3-5H2,2H3;/q;;;;;;-1/p+1
InChIKeyJGDYGQJYUQAURI-UHFFFAOYSA-O
MW962.23 g/mol
LogP18.90
Rot. Bonds32

About 3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide

3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide (PubChem CID 22637456) has the molecular formula C52H87AlF11N and a molecular weight of 962.23 g/mol. Its IUPAC name is 3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide.

Molecular Properties

Compound Name3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide
PubChem CID22637456
Molecular FormulaC52H87AlF11N
Molecular Weight962.23 g/mol
Exact Mass961.65
IUPAC Name3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide
SMILESCCCCCCCCC[NH2+]CCC(CC)CCCC.CCCCC[Al-](CCCCC)(CCCCC)CCCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H39N.C14H3F11.4C5H11.Al/c1-4-7-9-10-11-12-13-16-19-17-15-18(6-3)14-8-5-2;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;4*1-3-5-4-2;/h18-19H,4-17H2,1-3H3;1H3;4*1,3-5H2,2H3;/q;;;;;;-1/p+1
InChIKeyJGDYGQJYUQAURI-UHFFFAOYSA-O
XLogP18.90
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.23
LogP ≤ 518.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide?
The IUPAC name of 3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide (CID 22637456) is 3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide.
What is the SMILES notation for 3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide?
The canonical SMILES for 3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide is CCCCCCCCC[NH2+]CCC(CC)CCCC.CCCCC[Al-](CCCCC)(CCCCC)CCCCC.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 3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide?
The InChIKey is JGDYGQJYUQAURI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H39N.C14H3F11.4C5H11.Al/c1-4-7-9-10-11-12-13-16-19-17-15-18(6-3)14-8-5-2;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;4*1-3-5-4-2;/h18-19H,4-17H2,1-3H3;1H3;4*1,3-5H2,2H3;/q;;;;;;-1/p+1.
What are the key properties of 3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide?
3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide has a molecular weight of 962.23 g/mol, XLogP of 18.90, 32 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrapentylalumanuide is sourced from PubChem (CID 22637456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).