phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C79H88BF24IO4Si — CID 177237247

About phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 177237247) has the molecular formula C79H88BF24IO4Si and a molecular weight of 1723.32 g/mol. Its IUPAC name is phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 177237247
• Molecular Formula: C79H88BF24IO4Si
• Molecular Weight: 1723.32 g/mol
• Exact Mass: 1722.52
• IUPAC Name: phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CCCCCCCC(=O)[Si](CCCCCCCCCCCOc1ccc([I+]c2ccccc2)cc1)(C(=O)CCCCCCC)C(=O)CCCCCCC.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
• InChI: InChI=1S/C47H76IO4Si.C32H12BF24/c1-4-7-10-18-26-33-45(49)53(46(50)34-27-19-11-8-5-2,47(51)35-28-20-12-9-6-3)41-30-22-17-15-13-14-16-21-29-40-52-44-38-36-43(37-39-44)48-42-31-24-23-25-32-42;34-25(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/h23-25,31-32,36-39H,4-22,26-30,33-35,40-41H2,1-3H3;1-12H/q+1;-1
• InChIKey: AFXCQGKYRIIQOZ-UHFFFAOYSA-N
• XLogP: 21.77
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 40
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1723.32
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 177237247) is phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCC(=O)[Si](CCCCCCCCCCCOc1ccc([I+]c2ccccc2)cc1)(C(=O)CCCCCCC)C(=O)CCCCCCC.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.

What is the InChIKey of phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is AFXCQGKYRIIQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76IO4Si.C32H12BF24/c1-4-7-10-18-26-33-45(49)53(46(50)34-27-19-11-8-5-2,47(51)35-28-20-12-9-6-3)41-30-22-17-15-13-14-16-21-29-40-52-44-38-36-43(37-39-44)48-42-31-24-23-25-32-42;34-25(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/h23-25,31-32,36-39H,4-22,26-30,33-35,40-41H2,1-3H3;1-12H/q+1;-1.

What are the key properties of phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1723.32 g/mol, XLogP of 21.77, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[4-[11-tri(octanoyl)silylundecoxy]phenyl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 177237247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).