bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C48H18BF20IO6 — CID 139728851

About bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139728851) has the molecular formula C48H18BF20IO6 and a molecular weight of 1208.34 g/mol. Its IUPAC name is bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139728851
• Molecular Formula: C48H18BF20IO6
• Molecular Weight: 1208.34 g/mol
• Exact Mass: 1207.99
• IUPAC Name: bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Cc1ccc(OC(=O)c2ccc([I+]c3ccc(C(=O)Oc4ccc(C)cc4)o3)o2)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.C24H18IO6/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;1-15-3-7-17(8-4-15)28-23(26)19-11-13-21(30-19)25-22-14-12-20(31-22)24(27)29-18-9-5-16(2)6-10-18/h;3-14H,1-2H3/q-1;+1
• InChIKey: BWYVVQMBEZWENK-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 78.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1208.34
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139728851) is bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Cc1ccc(OC(=O)c2ccc([I+]c3ccc(C(=O)Oc4ccc(C)cc4)o3)o2)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 bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is BWYVVQMBEZWENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C24H18IO6/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;1-15-3-7-17(8-4-15)28-23(26)19-11-13-21(30-19)25-22-14-12-20(31-22)24(27)29-18-9-5-16(2)6-10-18/h;3-14H,1-2H3/q-1;+1.

What are the key properties of bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1208.34 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[5-(4-methylphenoxy)carbonylfuran-2-yl]iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139728851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).