bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C52H42BF20I — CID 87735618

About bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 87735618) has the molecular formula C52H42BF20I and a molecular weight of 1184.58 g/mol. Its IUPAC name is bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 87735618
• Molecular Formula: C52H42BF20I
• Molecular Weight: 1184.58 g/mol
• Exact Mass: 1184.21
• IUPAC Name: bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCc1ccc([I+]c2ccc(CCCCCCCC)cc2)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/C28H42I.C24BF20/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2;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/h17-24H,3-16H2,1-2H3;/q+1;-1
• InChIKey: MKIFLBCWNWLJOK-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 0.00 Ų
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.58
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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

Frequently Asked Questions

What is the IUPAC name of bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 87735618) is bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCc1ccc([I+]c2ccc(CCCCCCCC)cc2)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(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is MKIFLBCWNWLJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42I.C24BF20/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2;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/h17-24H,3-16H2,1-2H3;/q+1;-1.

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

bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1184.58 g/mol, XLogP of 11.47, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-octylphenyl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 87735618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).