aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate)

C38H30Al2F20S4 — CID 174808459

IUPACaluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate)
SMILESCCCCCCC[Al+]CCCCCCC.Fc1c(F)c(F)c([S-])c(F)c1F.Fc1c(F)c(F)c([S-])c(F)c1F.Fc1c(F)c(F)c([S-])c(F)c1F.Fc1c(F)c(F)c([S-])c(F)c1F.[Al+3]
InChIInChI=1S/2C7H15.4C6HF5S.2Al/c2*1-3-5-7-6-4-2;4*7-1-2(8)4(10)6(12)5(11)3(1)9;;/h2*1,3-7H2,2H3;4*12H;;/q;;;;;;+1;+3/p-4
InChIKeyMPEFGZJLHFQVKT-UHFFFAOYSA-J
MW1048.85 g/mol
LogP14.24
Rot. Bonds12

About aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate)

aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate) (PubChem CID 174808459) has the molecular formula C38H30Al2F20S4 and a molecular weight of 1048.85 g/mol. Its IUPAC name is aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate).

Molecular Properties

Compound Namealuminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate)
PubChem CID174808459
Molecular FormulaC38H30Al2F20S4
Molecular Weight1048.85 g/mol
Exact Mass1048.05
IUPAC Namealuminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate)
SMILESCCCCCCC[Al+]CCCCCCC.Fc1c(F)c(F)c([S-])c(F)c1F.Fc1c(F)c(F)c([S-])c(F)c1F.Fc1c(F)c(F)c([S-])c(F)c1F.Fc1c(F)c(F)c([S-])c(F)c1F.[Al+3]
InChIInChI=1S/2C7H15.4C6HF5S.2Al/c2*1-3-5-7-6-4-2;4*7-1-2(8)4(10)6(12)5(11)3(1)9;;/h2*1,3-7H2,2H3;4*12H;;/q;;;;;;+1;+3/p-4
InChIKeyMPEFGZJLHFQVKT-UHFFFAOYSA-J
XLogP14.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.85
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 174748890
CID 174748890
dipropylalumanylium;hexane;hydride
CID 175456886
argon;1,2,3,4,5-pentafluoro-6-pentylbenzene;hydrofluoride
CID 158257031
diheptylalumanylium;sulfomethanolate
CID 174706446
acetylene;heptane;hexane
CID 173326274
ethene;undecane
CID 161157037
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
decane;heptane
CID 159049036
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
CID 161246447
CID 161246447

Frequently Asked Questions

What is the IUPAC name of aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate)?
The IUPAC name of aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate) (CID 174808459) is aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate).
What is the SMILES notation for aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate)?
The canonical SMILES for aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate) is CCCCCCC[Al+]CCCCCCC.Fc1c(F)c(F)c([S-])c(F)c1F.Fc1c(F)c(F)c([S-])c(F)c1F.Fc1c(F)c(F)c([S-])c(F)c1F.Fc1c(F)c(F)c([S-])c(F)c1F.[Al+3].
What is the InChIKey of aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate)?
The InChIKey is MPEFGZJLHFQVKT-UHFFFAOYSA-J. The full InChI is InChI=1S/2C7H15.4C6HF5S.2Al/c2*1-3-5-7-6-4-2;4*7-1-2(8)4(10)6(12)5(11)3(1)9;;/h2*1,3-7H2,2H3;4*12H;;/q;;;;;;+1;+3/p-4.
What are the key properties of aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate)?
aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate) has a molecular weight of 1048.85 g/mol, XLogP of 14.24, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;diheptylalumanylium;tetrakis(2,3,4,5,6-pentafluorobenzenethiolate) is sourced from PubChem (CID 174808459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).