[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate)

C30H24F6I2O8S2 — CID 11136779

IUPAC[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate)
SMILESO=C(C#C[I+]c1ccccc1)C12CC3CC(C1)CC(C(=O)C#C[I+]c1ccccc1)(C3)C2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H24I2O2.2CHF3O3S/c31-25(11-13-29-23-7-3-1-4-8-23)27-16-21-15-22(17-27)19-28(18-21,20-27)26(32)12-14-30-24-9-5-2-6-10-24;2*2-1(3,4)8(5,6)7/h1-10,21-22H,15-20H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyTWZIOXRRNPIAAE-UHFFFAOYSA-L
MW944.44 g/mol
LogP-1.35
Rot. Bonds4

About [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate)

[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate) (PubChem CID 11136779) has the molecular formula C30H24F6I2O8S2 and a molecular weight of 944.44 g/mol. Its IUPAC name is [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate)
PubChem CID11136779
Molecular FormulaC30H24F6I2O8S2
Molecular Weight944.44 g/mol
Exact Mass943.89
IUPAC Name[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate)
SMILESO=C(C#C[I+]c1ccccc1)C12CC3CC(C1)CC(C(=O)C#C[I+]c1ccccc1)(C3)C2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H24I2O2.2CHF3O3S/c31-25(11-13-29-23-7-3-1-4-8-23)27-16-21-15-22(17-27)19-28(18-21,20-27)26(32)12-14-30-24-9-5-2-6-10-24;2*2-1(3,4)8(5,6)7/h1-10,21-22H,15-20H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyTWZIOXRRNPIAAE-UHFFFAOYSA-L
XLogP-1.35
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500944.44
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium
CID 11136780
phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate
CID 25186202
2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 162534302
3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 11048332
phenyl(8-phenyliodonioocta-1,7-diynyl)iodanium;bis(trifluoromethanesulfonate)
CID 10887318
3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate
CID 11787331
3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 175760951
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
CID 102580665
CID 102580665
1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 87205461

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate)?
The IUPAC name of [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate) (CID 11136779) is [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate).
What is the SMILES notation for [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate)?
The canonical SMILES for [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate) is O=C(C#C[I+]c1ccccc1)C12CC3CC(C1)CC(C(=O)C#C[I+]c1ccccc1)(C3)C2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate)?
The InChIKey is TWZIOXRRNPIAAE-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H24I2O2.2CHF3O3S/c31-25(11-13-29-23-7-3-1-4-8-23)27-16-21-15-22(17-27)19-28(18-21,20-27)26(32)12-14-30-24-9-5-2-6-10-24;2*2-1(3,4)8(5,6)7/h1-10,21-22H,15-20H2;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate)?
[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate) has a molecular weight of 944.44 g/mol, XLogP of -1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11136779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).