tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium

C54H39BF20O6Se — CID 139829816

About tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium (PubChem CID 139829816) has the molecular formula C54H39BF20O6Se and a molecular weight of 1253.63 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium.

Molecular Properties

• Compound Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium
• PubChem CID: 139829816
• Molecular Formula: C54H39BF20O6Se
• Molecular Weight: 1253.63 g/mol
• Exact Mass: 1254.17
• IUPAC Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium
• SMILES: CCOCCOc1ccccc1[Se+](c1ccccc1OCCOCC)c1ccccc1OCCOCC.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/C30H39O6Se.C24BF20/c1-4-31-19-22-34-25-13-7-10-16-28(25)37(29-17-11-8-14-26(29)35-23-20-32-5-2)30-18-12-9-15-27(30)36-24-21-33-6-3;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/h7-18H,4-6,19-24H2,1-3H3;/q+1;-1
• InChIKey: HWPHMNGNVVHFEV-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.63
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium?

The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium (CID 139829816) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium.

What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium?

The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium is CCOCCOc1ccccc1[Se+](c1ccccc1OCCOCC)c1ccccc1OCCOCC.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 tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium?

The InChIKey is HWPHMNGNVVHFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O6Se.C24BF20/c1-4-31-19-22-34-25-13-7-10-16-28(25)37(29-17-11-8-14-26(29)35-23-20-32-5-2)30-18-12-9-15-27(30)36-24-21-33-6-3;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/h7-18H,4-6,19-24H2,1-3H3;/q+1;-1.

What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium?

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium has a molecular weight of 1253.63 g/mol, XLogP of 9.29, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris[2-(2-ethoxyethoxy)phenyl]selanium is sourced from PubChem (CID 139829816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).