(3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C50H24BF20P — CID 139734585

About (3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139734585) has the molecular formula C50H24BF20P and a molecular weight of 1046.49 g/mol. Its IUPAC name is (3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139734585
• Molecular Formula: C50H24BF20P
• Molecular Weight: 1046.49 g/mol
• Exact Mass: 1046.14
• IUPAC Name: (3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Cc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.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/C26H24P.C24BF20/c1-22-12-11-13-23(20-22)21-27(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;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/h2-20H,21H2,1H3;/q+1;-1
• InChIKey: CQZUCEQGNAOVGJ-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.49
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139734585) is (3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.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 (3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is CQZUCEQGNAOVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24P.C24BF20/c1-22-12-11-13-23(20-22)21-27(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;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/h2-20H,21H2,1H3;/q+1;-1.

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

(3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1046.49 g/mol, XLogP of 11.34, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylphenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139734585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).