[2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C50H21BBrF20OP — CID 139734403

About [2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

[2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139734403) has the molecular formula C50H21BBrF20OP and a molecular weight of 1139.37 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139734403
• Molecular Formula: C50H21BBrF20OP
• Molecular Weight: 1139.37 g/mol
• Exact Mass: 1138.03
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: 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.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
• InChI: InChI=1S/C26H21BrOP.C24BF20/c27-22-18-16-21(17-19-22)26(28)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;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/h1-19H,20H2;/q+1;-1
• InChIKey: JTMKYTVRKBGQOJ-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.37
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 [2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139734403) is [2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is 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.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.

What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is JTMKYTVRKBGQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrOP.C24BF20/c27-22-18-16-21(17-19-22)26(28)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;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/h1-19H,20H2;/q+1;-1.

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

[2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1139.37 g/mol, XLogP of 11.47, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139734403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).