bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)

C88H25B3F60N2 — CID 139997769

About bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)

bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) (PubChem CID 139997769) has the molecular formula C88H25B3F60N2 and a molecular weight of 2282.50 g/mol. Its IUPAC name is bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide).

Molecular Properties

• Compound Name: bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
• PubChem CID: 139997769
• Molecular Formula: C88H25B3F60N2
• Molecular Weight: 2282.50 g/mol
• Exact Mass: 2282.13
• IUPAC Name: bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)
• SMILES: C[NH+](C)c1ccccc1.C[NH+](C)c1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[H+]
• InChI: InChI=1S/3C24BF20.2C8H11N/c3*26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-9(2)8-6-4-3-5-7-8/h;;;2*3-7H,1-2H3/q3*-1;;/p+3
• InChIKey: GOPFHNISKWQZQM-UHFFFAOYSA-Q
• XLogP: 18.58
• TPSA: 8.88 Ų
• H-Bond Donors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2282.50
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?

The IUPAC name of bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) (CID 139997769) is bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide).

What is the SMILES notation for bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?

The canonical SMILES for bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) is C[NH+](C)c1ccccc1.C[NH+](C)c1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[H+].

What is the InChIKey of bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?

The InChIKey is GOPFHNISKWQZQM-UHFFFAOYSA-Q. The full InChI is InChI=1S/3C24BF20.2C8H11N/c3*26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;2*1-9(2)8-6-4-3-5-7-8/h;;;2*3-7H,1-2H3/q3*-1;;/p+3.

What are the key properties of bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide)?

bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) has a molecular weight of 2282.50 g/mol, XLogP of 18.58, 14 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(dimethyl(phenyl)azanium);hydron;tris(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide) is sourced from PubChem (CID 139997769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).