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

C59H96AlF16N — CID 22637374

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

hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide (PubChem CID 22637374) has the molecular formula C59H96AlF16N and a molecular weight of 1150.37 g/mol. Its IUPAC name is hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide.

Molecular Properties

• Compound Name: hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide
• PubChem CID: 22637374
• Molecular Formula: C59H96AlF16N
• Molecular Weight: 1150.37 g/mol
• Exact Mass: 1149.71
• IUPAC Name: hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide
• SMILES: CCCCCCCC[Al-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.CCCCCC[NH2+]CC(C)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
• InChI: InChI=1S/C15F16.C12H27N.4C8H17.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;1-4-6-7-8-10-13-11-12(3)9-5-2;4*1-3-5-7-8-6-4-2;/h;12-13H,4-11H2,1-3H3;4*1,3-8H2,2H3;/q;;;;;;-1/p+1
• InChIKey: JNITXQYUBMSWMC-UHFFFAOYSA-O
• XLogP: 22.58
• TPSA: 16.61 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 39
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.37
LogP ≤ 5	22.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide?

The IUPAC name of hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide (CID 22637374) is hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide.

What is the SMILES notation for hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide?

The canonical SMILES for hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide is CCCCCCCC[Al-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.CCCCCC[NH2+]CC(C)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 hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide?

The InChIKey is JNITXQYUBMSWMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15F16.C12H27N.4C8H17.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;1-4-6-7-8-10-13-11-12(3)9-5-2;4*1-3-5-7-8-6-4-2;/h;12-13H,4-11H2,1-3H3;4*1,3-8H2,2H3;/q;;;;;;-1/p+1.

What are the key properties of hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide?

hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide has a molecular weight of 1150.37 g/mol, XLogP of 22.58, 39 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetraoctylalumanuide is sourced from PubChem (CID 22637374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).