tetrakis(3-fluorophenyl)boranuide;tributylazanium

C36H44BF4N — CID 18315036

IUPACtetrakis(3-fluorophenyl)boranuide;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.Fc1cccc([B-](c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C24H16BF4.C12H27N/c26-21-9-1-5-17(13-21)25(18-6-2-10-22(27)14-18,19-7-3-11-23(28)15-19)20-8-4-12-24(29)16-20;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-16H;4-12H2,1-3H3/q-1;/p+1
InChIKeyRIZJEHOAWBGJTE-UHFFFAOYSA-O
MW577.56 g/mol
LogP5.89
Rot. Bonds13

About tetrakis(3-fluorophenyl)boranuide;tributylazanium

tetrakis(3-fluorophenyl)boranuide;tributylazanium (PubChem CID 18315036) has the molecular formula C36H44BF4N and a molecular weight of 577.56 g/mol. Its IUPAC name is tetrakis(3-fluorophenyl)boranuide;tributylazanium.

Molecular Properties

Compound Nametetrakis(3-fluorophenyl)boranuide;tributylazanium
PubChem CID18315036
Molecular FormulaC36H44BF4N
Molecular Weight577.56 g/mol
Exact Mass577.35
IUPAC Nametetrakis(3-fluorophenyl)boranuide;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.Fc1cccc([B-](c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C24H16BF4.C12H27N/c26-21-9-1-5-17(13-21)25(18-6-2-10-22(27)14-18,19-7-3-11-23(28)15-19)20-8-4-12-24(29)16-20;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-16H;4-12H2,1-3H3/q-1;/p+1
InChIKeyRIZJEHOAWBGJTE-UHFFFAOYSA-O
XLogP5.89
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(3-fluorophenyl)boranuide;tributylazanium?
The IUPAC name of tetrakis(3-fluorophenyl)boranuide;tributylazanium (CID 18315036) is tetrakis(3-fluorophenyl)boranuide;tributylazanium.
What is the SMILES notation for tetrakis(3-fluorophenyl)boranuide;tributylazanium?
The canonical SMILES for tetrakis(3-fluorophenyl)boranuide;tributylazanium is CCCC[NH+](CCCC)CCCC.Fc1cccc([B-](c2cccc(F)c2)(c2cccc(F)c2)c2cccc(F)c2)c1.
What is the InChIKey of tetrakis(3-fluorophenyl)boranuide;tributylazanium?
The InChIKey is RIZJEHOAWBGJTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H16BF4.C12H27N/c26-21-9-1-5-17(13-21)25(18-6-2-10-22(27)14-18,19-7-3-11-23(28)15-19)20-8-4-12-24(29)16-20;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-16H;4-12H2,1-3H3/q-1;/p+1.
What are the key properties of tetrakis(3-fluorophenyl)boranuide;tributylazanium?
tetrakis(3-fluorophenyl)boranuide;tributylazanium has a molecular weight of 577.56 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-fluorophenyl)boranuide;tributylazanium is sourced from PubChem (CID 18315036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).