bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C42H22BF24IO4 — CID 139729060

About bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139729060) has the molecular formula C42H22BF24IO4 and a molecular weight of 1184.30 g/mol. Its IUPAC name is bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139729060
• Molecular Formula: C42H22BF24IO4
• Molecular Weight: 1184.30 g/mol
• Exact Mass: 1184.03
• IUPAC Name: bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.OCc1ccc([I+]c2ccc(CO)o2)o1
• InChI: InChI=1S/C32H12BF24.C10H10IO4/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;12-5-7-1-3-9(14-7)11-10-4-2-8(6-13)15-10/h1-12H;1-4,12-13H,5-6H2/q-1;+1
• InChIKey: CJACSFBRXBGGRU-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 66.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.30
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139729060) is bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.OCc1ccc([I+]c2ccc(CO)o2)o1.

What is the InChIKey of bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is CJACSFBRXBGGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C10H10IO4/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;12-5-7-1-3-9(14-7)11-10-4-2-8(6-13)15-10/h1-12H;1-4,12-13H,5-6H2/q-1;+1.

What are the key properties of bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1184.30 g/mol, XLogP of 9.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis[5-(hydroxymethyl)furan-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139729060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).