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

C32H4BBr2F20IS2 — CID 139729296

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

bis(5-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139729296) has the molecular formula C32H4BBr2F20IS2 and a molecular weight of 1130.00 g/mol. Its IUPAC name is bis(5-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: bis(5-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139729296
• Molecular Formula: C32H4BBr2F20IS2
• Molecular Weight: 1130.00 g/mol
• Exact Mass: 1127.69
• IUPAC Name: bis(5-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Brc1ccc([I+]c2ccc(Br)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.C8H4Br2IS2/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;9-5-1-3-7(12-5)11-8-4-2-6(10)13-8/h;1-4H/q-1;+1
• InChIKey: PEHNZMQONPCHQI-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.00
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

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

The IUPAC name of bis(5-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139729296) is bis(5-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for bis(5-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Brc1ccc([I+]c2ccc(Br)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-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is PEHNZMQONPCHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C8H4Br2IS2/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;9-5-1-3-7(12-5)11-8-4-2-6(10)13-8/h;1-4H/q-1;+1.

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

bis(5-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1130.00 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-bromothiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139729296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).