tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate

C48H64BF20N3O7 — CID 159845565

IUPACtetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.[O-]B([O-])[O-]
InChIInChI=1S/3C8H20N.4C6HF5O.BO3/c3*1-5-9(6-2,7-3)8-4;4*7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3)4/h3*5-8H2,1-4H3;4*12H;/q3*+1;;;;;-3
InChIKeyNPGFEKHXDQJPSL-UHFFFAOYSA-N
MW1185.83 g/mol
LogP10.05
Rot. Bonds12

About tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate

tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate (PubChem CID 159845565) has the molecular formula C48H64BF20N3O7 and a molecular weight of 1185.83 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate.

Molecular Properties

Compound Nametetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate
PubChem CID159845565
Molecular FormulaC48H64BF20N3O7
Molecular Weight1185.83 g/mol
Exact Mass1185.45
IUPAC Nametetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.[O-]B([O-])[O-]
InChIInChI=1S/3C8H20N.4C6HF5O.BO3/c3*1-5-9(6-2,7-3)8-4;4*7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3)4/h3*5-8H2,1-4H3;4*12H;/q3*+1;;;;;-3
InChIKeyNPGFEKHXDQJPSL-UHFFFAOYSA-N
XLogP10.05
TPSA150.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.83
LogP ≤ 510.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate?
The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate (CID 159845565) is tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate.
What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate?
The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate is CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.[O-]B([O-])[O-].
What is the InChIKey of tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate?
The InChIKey is NPGFEKHXDQJPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H20N.4C6HF5O.BO3/c3*1-5-9(6-2,7-3)8-4;4*7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3)4/h3*5-8H2,1-4H3;4*12H;/q3*+1;;;;;-3.
What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate?
tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate has a molecular weight of 1185.83 g/mol, XLogP of 10.05, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,3,4,5,6-pentafluorophenol);tris(tetraethylazanium);borate is sourced from PubChem (CID 159845565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).