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

C28H24I2O2+2 — CID 11136780

IUPAC[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium
SMILESO=C(C#C[I+]c1ccccc1)C12CC3CC(C1)CC(C(=O)C#C[I+]c1ccccc1)(C3)C2
InChIInChI=1S/C28H24I2O2/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/h1-10,21-22H,15-20H2/q+2
InChIKeyGXWLXHKIXHUGLC-UHFFFAOYSA-N
MW646.31 g/mol
LogP-1.45
Rot. Bonds4

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

[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium (PubChem CID 11136780) has the molecular formula C28H24I2O2+2 and a molecular weight of 646.31 g/mol. Its IUPAC name is [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium.

Molecular Properties

Compound Name[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium
PubChem CID11136780
Molecular FormulaC28H24I2O2+2
Molecular Weight646.31 g/mol
Exact Mass645.99
IUPAC Name[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium
SMILESO=C(C#C[I+]c1ccccc1)C12CC3CC(C1)CC(C(=O)C#C[I+]c1ccccc1)(C3)C2
InChIInChI=1S/C28H24I2O2/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/h1-10,21-22H,15-20H2/q+2
InChIKeyGXWLXHKIXHUGLC-UHFFFAOYSA-N
XLogP-1.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.31
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium?
The IUPAC name of [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium (CID 11136780) is [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium.
What is the SMILES notation for [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium?
The canonical SMILES for [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium is O=C(C#C[I+]c1ccccc1)C12CC3CC(C1)CC(C(=O)C#C[I+]c1ccccc1)(C3)C2.
What is the InChIKey of [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium?
The InChIKey is GXWLXHKIXHUGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24I2O2/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/h1-10,21-22H,15-20H2/q+2.
What are the key properties of [3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium?
[3-oxo-3-[3-(3-phenyliodonioprop-2-ynoyl)-1-adamantyl]prop-1-ynyl]-phenyliodanium has a molecular weight of 646.31 g/mol, XLogP of -1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 11136780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).