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

C48H79AlF11N — CID 22637482

IUPACdipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide
SMILESCCCCCCC[Al-](CCCCCCC)(CCCCCCC)CCCCCCC.CCC[NH2+]CCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H3F11.4C7H15.C6H15N.Al/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;5*1-3-5-7-6-4-2;/h1H3;4*1,3-7H2,2H3;7H,3-6H2,1-2H3;/q;;;;;;-1/p+1
InChIKeyMJMWPCGXEYYBFP-UHFFFAOYSA-O
MW906.13 g/mol
LogP17.48
Rot. Bonds29

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

dipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide (PubChem CID 22637482) has the molecular formula C48H79AlF11N and a molecular weight of 906.13 g/mol. Its IUPAC name is dipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide.

Molecular Properties

Compound Namedipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide
PubChem CID22637482
Molecular FormulaC48H79AlF11N
Molecular Weight906.13 g/mol
Exact Mass905.59
IUPAC Namedipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide
SMILESCCCCCCC[Al-](CCCCCCC)(CCCCCCC)CCCCCCC.CCC[NH2+]CCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H3F11.4C7H15.C6H15N.Al/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;5*1-3-5-7-6-4-2;/h1H3;4*1,3-7H2,2H3;7H,3-6H2,1-2H3;/q;;;;;;-1/p+1
InChIKeyMJMWPCGXEYYBFP-UHFFFAOYSA-O
XLogP17.48
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.13
LogP ≤ 517.48
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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Related Compounds

CID 18388703
CID 18388703
CID 22637374
CID 22637374
CID 22637391
CID 22637391
CID 22637397
CID 22637397
CID 22637417
CID 22637417
CID 22637426
CID 22637426
CID 22637428
CID 22637428
CID 22637429
CID 22637429
CID 22637433
CID 22637433
CID 22637456
CID 22637456
CID 22637469
CID 22637469
CID 22637659
CID 22637659

Frequently Asked Questions

What is the IUPAC name of dipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide?
The IUPAC name of dipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide (CID 22637482) is dipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide.
What is the SMILES notation for dipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide?
The canonical SMILES for dipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide is CCCCCCC[Al-](CCCCCCC)(CCCCCCC)CCCCCCC.CCC[NH2+]CCC.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 dipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide?
The InChIKey is MJMWPCGXEYYBFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H3F11.4C7H15.C6H15N.Al/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;5*1-3-5-7-6-4-2;/h1H3;4*1,3-7H2,2H3;7H,3-6H2,1-2H3;/q;;;;;;-1/p+1.
What are the key properties of dipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide?
dipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide has a molecular weight of 906.13 g/mol, XLogP of 17.48, 29 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dipropylazanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetraheptylalumanuide is sourced from PubChem (CID 22637482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).