phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)

C22H18F6I2O6S2 — CID 10887318

IUPACphenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)
SMILESC(#C[I+]c1ccccc1)CCCCC#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H18I2.2CHF3O3S/c1(3-11-17-21-19-13-7-5-8-14-19)2-4-12-18-22-20-15-9-6-10-16-20;2*2-1(3,4)8(5,6)7/h5-10,13-16H,1-4H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyOLNFUQBNHFHFOP-UHFFFAOYSA-L
MW810.31 g/mol
LogP-1.51
Rot. Bonds5

About phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)

phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate) (PubChem CID 10887318) has the molecular formula C22H18F6I2O6S2 and a molecular weight of 810.31 g/mol. Its IUPAC name is phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namephenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)
PubChem CID10887318
Molecular FormulaC22H18F6I2O6S2
Molecular Weight810.31 g/mol
Exact Mass809.85
IUPAC Namephenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)
SMILESC(#C[I+]c1ccccc1)CCCCC#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H18I2.2CHF3O3S/c1(3-11-17-21-19-13-7-5-8-14-19)2-4-12-18-22-20-15-9-6-10-16-20;2*2-1(3,4)8(5,6)7/h5-10,13-16H,1-4H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyOLNFUQBNHFHFOP-UHFFFAOYSA-L
XLogP-1.51
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.31
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)?
The IUPAC name of phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate) (CID 10887318) is phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate).
What is the SMILES notation for phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)?
The canonical SMILES for phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate) is C(#C[I+]c1ccccc1)CCCCC#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)?
The InChIKey is OLNFUQBNHFHFOP-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H18I2.2CHF3O3S/c1(3-11-17-21-19-13-7-5-8-14-19)2-4-12-18-22-20-15-9-6-10-16-20;2*2-1(3,4)8(5,6)7/h5-10,13-16H,1-4H2;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)?
phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate) has a molecular weight of 810.31 g/mol, XLogP of -1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 10887318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).