tris(4-bromophenyl)azanium tetrafluoroborate

C18H13BBr3F4N — CID 157412994

IUPACtris(4-bromophenyl)azanium tetrafluoroborate
SMILESBrc1ccc([NH+](c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C18H12Br3N.BF4/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2-1(3,4)5/h1-12H;/q;-1/p+1
InChIKeyBOMWFQNWXWKAJK-UHFFFAOYSA-O
MW569.83 g/mol
LogP7.45
Rot. Bonds3

About tris(4-bromophenyl)azanium tetrafluoroborate

tris(4-bromophenyl)azanium tetrafluoroborate (PubChem CID 157412994) has the molecular formula C18H13BBr3F4N and a molecular weight of 569.83 g/mol. Its IUPAC name is tris(4-bromophenyl)azanium tetrafluoroborate.

Molecular Properties

Compound Nametris(4-bromophenyl)azanium tetrafluoroborate
PubChem CID157412994
Molecular FormulaC18H13BBr3F4N
Molecular Weight569.83 g/mol
Exact Mass566.86
IUPAC Nametris(4-bromophenyl)azanium tetrafluoroborate
SMILESBrc1ccc([NH+](c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C18H12Br3N.BF4/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2-1(3,4)5/h1-12H;/q;-1/p+1
InChIKeyBOMWFQNWXWKAJK-UHFFFAOYSA-O
XLogP7.45
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.83
LogP ≤ 57.45
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 tris(4-bromophenyl)azanium tetrafluoroborate?
The IUPAC name of tris(4-bromophenyl)azanium tetrafluoroborate (CID 157412994) is tris(4-bromophenyl)azanium tetrafluoroborate.
What is the SMILES notation for tris(4-bromophenyl)azanium tetrafluoroborate?
The canonical SMILES for tris(4-bromophenyl)azanium tetrafluoroborate is Brc1ccc([NH+](c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.F[B-](F)(F)F.
What is the InChIKey of tris(4-bromophenyl)azanium tetrafluoroborate?
The InChIKey is BOMWFQNWXWKAJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H12Br3N.BF4/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2-1(3,4)5/h1-12H;/q;-1/p+1.
What are the key properties of tris(4-bromophenyl)azanium tetrafluoroborate?
tris(4-bromophenyl)azanium tetrafluoroborate has a molecular weight of 569.83 g/mol, XLogP of 7.45, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-bromophenyl)azanium tetrafluoroborate is sourced from PubChem (CID 157412994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).