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

C48H38BF20IS2 — CID 139728987

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

bis(5-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139728987) has the molecular formula C48H38BF20IS2 and a molecular weight of 1196.64 g/mol. Its IUPAC name is bis(5-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: bis(5-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139728987
• Molecular Formula: C48H38BF20IS2
• Molecular Weight: 1196.64 g/mol
• Exact Mass: 1196.12
• IUPAC Name: bis(5-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCc1ccc([I+]c2ccc(CCCCCCCC)s2)s1.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.C24H38IS2/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;1-3-5-7-9-11-13-15-21-17-19-23(26-21)25-24-20-18-22(27-24)16-14-12-10-8-6-4-2/h;17-20H,3-16H2,1-2H3/q-1;+1
• InChIKey: MSADDWQGTKNWDO-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.64
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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(5-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of bis(5-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139728987) is bis(5-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for bis(5-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCc1ccc([I+]c2ccc(CCCCCCCC)s2)s1.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-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is MSADDWQGTKNWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C24H38IS2/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;1-3-5-7-9-11-13-15-21-17-19-23(26-21)25-24-20-18-22(27-24)16-14-12-10-8-6-4-2/h;17-20H,3-16H2,1-2H3/q-1;+1.

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

bis(5-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1196.64 g/mol, XLogP of 11.59, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-octylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139728987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).