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

C60H97AlF17N — CID 22637469

IUPAC1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide
SMILESCCCCCCCCC[NH2+]C(F)(F)C(F)(F)C(F)(F)CCCCCC.CCCCCCC[Al-](CCCCCCC)(CCCCCCC)CCCCCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H33F6N.C14H3F11.4C7H15.Al/c1-3-5-7-9-10-11-13-15-25-18(23,24)17(21,22)16(19,20)14-12-8-6-4-2;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*1-3-5-7-6-4-2;/h25H,3-15H2,1-2H3;1H3;4*1,3-7H2,2H3;/q;;;;;;-1/p+1
InChIKeyOCBWHAHUDVKNMY-UHFFFAOYSA-O
MW1182.39 g/mol
LogP23.24
Rot. Bonds41

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

1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide (PubChem CID 22637469) has the molecular formula C60H97AlF17N and a molecular weight of 1182.39 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide
PubChem CID22637469
Molecular FormulaC60H97AlF17N
Molecular Weight1182.39 g/mol
Exact Mass1181.72
IUPAC Name1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide
SMILESCCCCCCCCC[NH2+]C(F)(F)C(F)(F)C(F)(F)CCCCCC.CCCCCCC[Al-](CCCCCCC)(CCCCCCC)CCCCCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H33F6N.C14H3F11.4C7H15.Al/c1-3-5-7-9-10-11-13-15-25-18(23,24)17(21,22)16(19,20)14-12-8-6-4-2;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*1-3-5-7-6-4-2;/h25H,3-15H2,1-2H3;1H3;4*1,3-7H2,2H3;/q;;;;;;-1/p+1
InChIKeyOCBWHAHUDVKNMY-UHFFFAOYSA-O
XLogP23.24
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds41
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.39
LogP ≤ 523.24
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide?
The IUPAC name of 1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide (CID 22637469) is 1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide?
The canonical SMILES for 1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide is CCCCCCCCC[NH2+]C(F)(F)C(F)(F)C(F)(F)CCCCCC.CCCCCCC[Al-](CCCCCCC)(CCCCCCC)CCCCCCC.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 1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide?
The InChIKey is OCBWHAHUDVKNMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H33F6N.C14H3F11.4C7H15.Al/c1-3-5-7-9-10-11-13-15-25-18(23,24)17(21,22)16(19,20)14-12-8-6-4-2;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*1-3-5-7-6-4-2;/h25H,3-15H2,1-2H3;1H3;4*1,3-7H2,2H3;/q;;;;;;-1/p+1.
What are the key properties of 1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide?
1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide has a molecular weight of 1182.39 g/mol, XLogP of 23.24, 41 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluorononyl(nonyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide is sourced from PubChem (CID 22637469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).