(5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide

C47H77AlF11N — CID 22637429

IUPAC(5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide
SMILESCCCC(C)C[NH2+]CC(C)CCC(CC)CCC.CCCC[Al-](CCCC)(CCCC)CCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H37N.C14H3F11.4C4H9.Al/c1-6-9-15(4)13-18-14-16(5)11-12-17(8-3)10-7-2;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*1-3-4-2;/h15-18H,6-14H2,1-5H3;1H3;4*1,3-4H2,2H3;/q;;;;;;-1/p+1
InChIKeyOUQPPSCLRGRDHL-UHFFFAOYSA-O
MW892.10 g/mol
LogP16.66
Rot. Bonds25

About (5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide

(5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide (PubChem CID 22637429) has the molecular formula C47H77AlF11N and a molecular weight of 892.10 g/mol. Its IUPAC name is (5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide.

Molecular Properties

Compound Name(5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide
PubChem CID22637429
Molecular FormulaC47H77AlF11N
Molecular Weight892.10 g/mol
Exact Mass891.57
IUPAC Name(5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide
SMILESCCCC(C)C[NH2+]CC(C)CCC(CC)CCC.CCCC[Al-](CCCC)(CCCC)CCCC.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H37N.C14H3F11.4C4H9.Al/c1-6-9-15(4)13-18-14-16(5)11-12-17(8-3)10-7-2;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*1-3-4-2;/h15-18H,6-14H2,1-5H3;1H3;4*1,3-4H2,2H3;/q;;;;;;-1/p+1
InChIKeyOUQPPSCLRGRDHL-UHFFFAOYSA-O
XLogP16.66
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.10
LogP ≤ 516.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 (5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide?
The IUPAC name of (5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide (CID 22637429) is (5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide.
What is the SMILES notation for (5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide?
The canonical SMILES for (5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide is CCCC(C)C[NH2+]CC(C)CCC(CC)CCC.CCCC[Al-](CCCC)(CCCC)CCCC.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 (5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide?
The InChIKey is OUQPPSCLRGRDHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H37N.C14H3F11.4C4H9.Al/c1-6-9-15(4)13-18-14-16(5)11-12-17(8-3)10-7-2;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*1-3-4-2;/h15-18H,6-14H2,1-5H3;1H3;4*1,3-4H2,2H3;/q;;;;;;-1/p+1.
What are the key properties of (5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide?
(5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide has a molecular weight of 892.10 g/mol, XLogP of 16.66, 25 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-methyloctyl)-(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene;tetrabutylalumanuide is sourced from PubChem (CID 22637429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).