methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C31H10BF20N — CID 23352825

About methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 23352825) has the molecular formula C31H10BF20N and a molecular weight of 787.20 g/mol. Its IUPAC name is methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 23352825
• Molecular Formula: C31H10BF20N
• Molecular Weight: 787.20 g/mol
• Exact Mass: 787.06
• IUPAC Name: methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: C[NH2+]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
• InChI: InChI=1S/C24BF20.C7H9N/c26-5-1(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;1-8-7-5-3-2-4-6-7/h;2-6,8H,1H3/q-1;/p+1
• InChIKey: FFLGNLBTXCKCOP-UHFFFAOYSA-O
• XLogP: 6.36
• TPSA: 16.61 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.20
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 23352825) is methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C[NH2+]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.

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

The InChIKey is FFLGNLBTXCKCOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C7H9N/c26-5-1(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;1-8-7-5-3-2-4-6-7/h;2-6,8H,1H3/q-1;/p+1.

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

methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 787.20 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for methyl(phenyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 23352825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).