bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide

C48H84AlF6N — CID 22637971

IUPACbis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide
SMILESCCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCCC(C)C[NH2+]CC(C)CCC.Fc1ccccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H4F6.C12H27N.4C6H13.Al/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15;1-5-7-11(3)9-13-10-12(4)8-6-2;4*1-4-5-6(2)3;/h1-4H;11-13H,5-10H2,1-4H3;4*6H,2,4-5H2,1,3H3;/q;;;;;;-1/p+1
InChIKeyRLJAYJVSVNNFDP-UHFFFAOYSA-O
MW816.18 g/mol
LogP15.79
Rot. Bonds25

About bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide

bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide (PubChem CID 22637971) has the molecular formula C48H84AlF6N and a molecular weight of 816.18 g/mol. Its IUPAC name is bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide.

Molecular Properties

Compound Namebis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide
PubChem CID22637971
Molecular FormulaC48H84AlF6N
Molecular Weight816.18 g/mol
Exact Mass815.63
IUPAC Namebis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide
SMILESCCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCCC(C)C[NH2+]CC(C)CCC.Fc1ccccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H4F6.C12H27N.4C6H13.Al/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15;1-5-7-11(3)9-13-10-12(4)8-6-2;4*1-4-5-6(2)3;/h1-4H;11-13H,5-10H2,1-4H3;4*6H,2,4-5H2,1,3H3;/q;;;;;;-1/p+1
InChIKeyRLJAYJVSVNNFDP-UHFFFAOYSA-O
XLogP15.79
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.18
LogP ≤ 515.79
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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Related Compounds

2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide
CID 22638316
N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene
CID 87883131
butyl(fluoromethyl)phosphane;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene
CID 87882891
1,2,4,5-tetrafluoro-3-(2-fluorophenyl)-6-methylbenzene
CID 46314099
1-(3-bromohexan-2-yl)-2-fluorobenzene
CID 83051782
dipropylphosphanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide
CID 22637530
N-ethyl-2-(2-fluorophenyl)hexan-3-amine
CID 83051211
2,3,5,6-tetrafluoro-4-(2-fluorophenyl)pyridine
CID 46313127
1,2,3,4,9,10,11,12-octafluorotetraphenylene
CID 59855591
1,2,3,4,5-pentafluoro-6-[2-fluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 175418212
4,6-difluoro-5-(2-fluorophenyl)benzene-1,3-diamine
CID 141297487
1-[(2-fluorophenyl)methyl]-4-[2-(2-methylpentyl)phenyl]pyrazole
CID 91610958

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide?
The IUPAC name of bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide (CID 22637971) is bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide.
What is the SMILES notation for bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide?
The canonical SMILES for bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide is CCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCCC(C)C[NH2+]CC(C)CCC.Fc1ccccc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide?
The InChIKey is RLJAYJVSVNNFDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H4F6.C12H27N.4C6H13.Al/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15;1-5-7-11(3)9-13-10-12(4)8-6-2;4*1-4-5-6(2)3;/h1-4H;11-13H,5-10H2,1-4H3;4*6H,2,4-5H2,1,3H3;/q;;;;;;-1/p+1.
What are the key properties of bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide?
bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide has a molecular weight of 816.18 g/mol, XLogP of 15.79, 25 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpentyl)azanium;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide is sourced from PubChem (CID 22637971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).