(5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide

C65H84AlF40N — CID 22637433

IUPAC(5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)[Al-](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.CCC[NH2+]CC(C)CCC(CC)CCC.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.C14H31N.4C9H13F6.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;1-5-8-14(7-3)10-9-13(4)12-15-11-6-2;4*1-2-3-4-5-6-8(12,13)9(14,15)7(10)11;/h;13-15H,5-12H2,1-4H3;4*2-6H2,1H3;/q;;;;;;-1/p+1
InChIKeyOMXOYKGSQFOMSE-UHFFFAOYSA-O
MW1666.30 g/mol
LogP27.44
Rot. Bonds44

About (5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide

(5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide (PubChem CID 22637433) has the molecular formula C65H84AlF40N and a molecular weight of 1666.30 g/mol. Its IUPAC name is (5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide.

Molecular Properties

Compound Name(5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide
PubChem CID22637433
Molecular FormulaC65H84AlF40N
Molecular Weight1666.30 g/mol
Exact Mass1665.58
IUPAC Name(5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)[Al-](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.CCC[NH2+]CC(C)CCC(CC)CCC.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.C14H31N.4C9H13F6.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;1-5-8-14(7-3)10-9-13(4)12-15-11-6-2;4*1-2-3-4-5-6-8(12,13)9(14,15)7(10)11;/h;13-15H,5-12H2,1-4H3;4*2-6H2,1H3;/q;;;;;;-1/p+1
InChIKeyOMXOYKGSQFOMSE-UHFFFAOYSA-O
XLogP27.44
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001666.30
LogP ≤ 527.44
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide?
The IUPAC name of (5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide (CID 22637433) is (5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide.
What is the SMILES notation for (5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide?
The canonical SMILES for (5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide is CCCCCCC(F)(F)C(F)(F)C(F)(F)[Al-](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.CCC[NH2+]CC(C)CCC(CC)CCC.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 (5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide?
The InChIKey is OMXOYKGSQFOMSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15F16.C14H31N.4C9H13F6.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;1-5-8-14(7-3)10-9-13(4)12-15-11-6-2;4*1-2-3-4-5-6-8(12,13)9(14,15)7(10)11;/h;13-15H,5-12H2,1-4H3;4*2-6H2,1H3;/q;;;;;;-1/p+1.
What are the key properties of (5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide?
(5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide has a molecular weight of 1666.30 g/mol, XLogP of 27.44, 44 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-methyloctyl)-propylazanium;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)alumanuide is sourced from PubChem (CID 22637433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).