phenylazanium;tetrakis(3,5-difluorophenyl)boranuide

C30H20BF8N — CID 139716043

IUPACphenylazanium;tetrakis(3,5-difluorophenyl)boranuide
SMILESFc1cc(F)cc([B-](c2cc(F)cc(F)c2)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c1.[NH3+]c1ccccc1
InChIInChI=1S/C24H12BF8.C6H7N/c26-17-1-13(2-18(27)9-17)25(14-3-19(28)10-20(29)4-14,15-5-21(30)11-22(31)6-15)16-7-23(32)12-24(33)8-16;7-6-4-2-1-3-5-6/h1-12H;1-5H,7H2/q-1;/p+1
InChIKeyVGKGSHKCSWKULK-UHFFFAOYSA-O
MW557.29 g/mol
LogP4.74
Rot. Bonds4

About phenylazanium;tetrakis(3,5-difluorophenyl)boranuide

phenylazanium;tetrakis(3,5-difluorophenyl)boranuide (PubChem CID 139716043) has the molecular formula C30H20BF8N and a molecular weight of 557.29 g/mol. Its IUPAC name is phenylazanium;tetrakis(3,5-difluorophenyl)boranuide.

Molecular Properties

Compound Namephenylazanium;tetrakis(3,5-difluorophenyl)boranuide
PubChem CID139716043
Molecular FormulaC30H20BF8N
Molecular Weight557.29 g/mol
Exact Mass557.16
IUPAC Namephenylazanium;tetrakis(3,5-difluorophenyl)boranuide
SMILESFc1cc(F)cc([B-](c2cc(F)cc(F)c2)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c1.[NH3+]c1ccccc1
InChIInChI=1S/C24H12BF8.C6H7N/c26-17-1-13(2-18(27)9-17)25(14-3-19(28)10-20(29)4-14,15-5-21(30)11-22(31)6-15)16-7-23(32)12-24(33)8-16;7-6-4-2-1-3-5-6/h1-12H;1-5H,7H2/q-1;/p+1
InChIKeyVGKGSHKCSWKULK-UHFFFAOYSA-O
XLogP4.74
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.29
LogP ≤ 54.74
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 phenylazanium;tetrakis(3,5-difluorophenyl)boranuide?
The IUPAC name of phenylazanium;tetrakis(3,5-difluorophenyl)boranuide (CID 139716043) is phenylazanium;tetrakis(3,5-difluorophenyl)boranuide.
What is the SMILES notation for phenylazanium;tetrakis(3,5-difluorophenyl)boranuide?
The canonical SMILES for phenylazanium;tetrakis(3,5-difluorophenyl)boranuide is Fc1cc(F)cc([B-](c2cc(F)cc(F)c2)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)c1.[NH3+]c1ccccc1.
What is the InChIKey of phenylazanium;tetrakis(3,5-difluorophenyl)boranuide?
The InChIKey is VGKGSHKCSWKULK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H12BF8.C6H7N/c26-17-1-13(2-18(27)9-17)25(14-3-19(28)10-20(29)4-14,15-5-21(30)11-22(31)6-15)16-7-23(32)12-24(33)8-16;7-6-4-2-1-3-5-6/h1-12H;1-5H,7H2/q-1;/p+1.
What are the key properties of phenylazanium;tetrakis(3,5-difluorophenyl)boranuide?
phenylazanium;tetrakis(3,5-difluorophenyl)boranuide has a molecular weight of 557.29 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for phenylazanium;tetrakis(3,5-difluorophenyl)boranuide is sourced from PubChem (CID 139716043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).