(4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C32H11BBrF20N — CID 22676430

About (4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 22676430) has the molecular formula C32H11BBrF20N and a molecular weight of 880.12 g/mol. Its IUPAC name is (4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 22676430
• Molecular Formula: C32H11BBrF20N
• Molecular Weight: 880.12 g/mol
• Exact Mass: 878.98
• IUPAC Name: (4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: C[NH+](C)c1ccc(Br)cc1.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.C8H10BrN/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;1-10(2)8-5-3-7(9)4-6-8/h;3-6H,1-2H3/q-1;/p+1
• InChIKey: LFUDJBZYPMWFNW-UHFFFAOYSA-O
• XLogP: 7.07
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.12
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
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 (4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 22676430) is (4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C[NH+](C)c1ccc(Br)cc1.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 (4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is LFUDJBZYPMWFNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C8H10BrN/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;1-10(2)8-5-3-7(9)4-6-8/h;3-6H,1-2H3/q-1;/p+1.

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

(4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 880.12 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromophenyl)-dimethylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 22676430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).