(2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide

C40H71AlF9N — CID 18388725

IUPAC(2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide
SMILESCCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCCCCCC(F)(F)C(F)(F)C(F)(F)[NH+](CF)c1cc(F)ccc1F
InChIInChI=1S/C16H18F9N.4C6H13.Al/c1-2-3-4-5-8-14(20,21)15(22,23)16(24,25)26(10-17)13-9-11(18)6-7-12(13)19;4*1-4-5-6(2)3;/h6-7,9H,2-5,8,10H2,1H3;4*6H,2,4-5H2,1,3H3;/q;;;;;-1/p+1
InChIKeyUWLCDLDMGBXZKL-UHFFFAOYSA-O
MW763.98 g/mol
LogP14.42
Rot. Bonds26

About (2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide

(2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide (PubChem CID 18388725) has the molecular formula C40H71AlF9N and a molecular weight of 763.98 g/mol. Its IUPAC name is (2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide.

Molecular Properties

Compound Name(2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide
PubChem CID18388725
Molecular FormulaC40H71AlF9N
Molecular Weight763.98 g/mol
Exact Mass763.53
IUPAC Name(2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide
SMILESCCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCCCCCC(F)(F)C(F)(F)C(F)(F)[NH+](CF)c1cc(F)ccc1F
InChIInChI=1S/C16H18F9N.4C6H13.Al/c1-2-3-4-5-8-14(20,21)15(22,23)16(24,25)26(10-17)13-9-11(18)6-7-12(13)19;4*1-4-5-6(2)3;/h6-7,9H,2-5,8,10H2,1H3;4*6H,2,4-5H2,1,3H3;/q;;;;;-1/p+1
InChIKeyUWLCDLDMGBXZKL-UHFFFAOYSA-O
XLogP14.42
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.98
LogP ≤ 514.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
CID 22638120
(2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium
CID 23123171
(2,5-difluorophenyl)-(2-methylpentyl)-(1,1,2,2,2-pentafluoroethyl)phosphanium;tetrakis(5-ethyl-2-methyloctyl)alumanuide
CID 22637937
3,3,4,4,5,5,6,6-octafluorotridecane
CID 121404861
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
2,5-difluoro-N-nonan-2-ylaniline
CID 43129763
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405
2-ethyl-1,4-difluorobenzene;octane
CID 144692824
(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637379
(2,5-difluorophenyl)-(2-methylpentyl)-(1,1,2,2,2-pentafluoroethyl)phosphanium
CID 23123698
2,5-difluoro-N-hexylaniline
CID 28877091
1,2-difluoro-4-(2-methyloctan-2-yl)benzene
CID 146181426

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide?
The IUPAC name of (2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide (CID 18388725) is (2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide.
What is the SMILES notation for (2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide?
The canonical SMILES for (2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide is CCCC(C)C[Al-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCCCCCC(F)(F)C(F)(F)C(F)(F)[NH+](CF)c1cc(F)ccc1F.
What is the InChIKey of (2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide?
The InChIKey is UWLCDLDMGBXZKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18F9N.4C6H13.Al/c1-2-3-4-5-8-14(20,21)15(22,23)16(24,25)26(10-17)13-9-11(18)6-7-12(13)19;4*1-4-5-6(2)3;/h6-7,9H,2-5,8,10H2,1H3;4*6H,2,4-5H2,1,3H3;/q;;;;;-1/p+1.
What are the key properties of (2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide?
(2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide has a molecular weight of 763.98 g/mol, XLogP of 14.42, 26 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-(fluoromethyl)-(1,1,2,2,3,3-hexafluorononyl)azanium;tetrakis(2-methylpentyl)alumanuide is sourced from PubChem (CID 18388725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).