tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate

C72H140BF28N7O11 — CID 159900616

IUPACtetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.[O-]B([O-])[O-]
InChIInChI=1S/7C8H20N.4C4HF7O2.BO3/c7*1-5-9(6-2,7-3)8-4;4*5-2(6,1(12)13)3(7,8)4(9,10)11;2-1(3)4/h7*5-8H2,1-4H3;4*(H,12,13);/q7*+1;;;;;-3/p-4
InChIKeyNVXGYMNZGPVICX-UHFFFAOYSA-J
MW1822.71 g/mol
LogP11.51
Rot. Bonds36

About tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate

tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate (PubChem CID 159900616) has the molecular formula C72H140BF28N7O11 and a molecular weight of 1822.71 g/mol. Its IUPAC name is tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate.

Molecular Properties

Compound Nametetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate
PubChem CID159900616
Molecular FormulaC72H140BF28N7O11
Molecular Weight1822.71 g/mol
Exact Mass1822.03
IUPAC Nametetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.[O-]B([O-])[O-]
InChIInChI=1S/7C8H20N.4C4HF7O2.BO3/c7*1-5-9(6-2,7-3)8-4;4*5-2(6,1(12)13)3(7,8)4(9,10)11;2-1(3)4/h7*5-8H2,1-4H3;4*(H,12,13);/q7*+1;;;;;-3/p-4
InChIKeyNVXGYMNZGPVICX-UHFFFAOYSA-J
XLogP11.51
TPSA229.70 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001822.71
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide
CID 173271267
lithium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23704960
potassium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 4253803
CID 71299621
CID 71299621
copper 2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 175584674
dipotassium;2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 71669306
2,2-diethylbutanoate;tetraethylazanium
CID 87375681
ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate
CID 165363434
tris(tetraethylazanium);borate;hydrate
CID 162118496
tris(2,2,3,3,4,4-hexafluoropentanoate);indium(3+)
CID 159937984
acetonitrile;oxalate;bis(tetraethylazanium)
CID 173440202

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate?
The IUPAC name of tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate (CID 159900616) is tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate.
What is the SMILES notation for tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate?
The canonical SMILES for tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate is CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.[O-]B([O-])[O-].
What is the InChIKey of tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate?
The InChIKey is NVXGYMNZGPVICX-UHFFFAOYSA-J. The full InChI is InChI=1S/7C8H20N.4C4HF7O2.BO3/c7*1-5-9(6-2,7-3)8-4;4*5-2(6,1(12)13)3(7,8)4(9,10)11;2-1(3)4/h7*5-8H2,1-4H3;4*(H,12,13);/q7*+1;;;;;-3/p-4.
What are the key properties of tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate?
tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate has a molecular weight of 1822.71 g/mol, XLogP of 11.51, 36 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate is sourced from PubChem (CID 159900616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).