oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium

C29H22NO4Re — CID 21324133

IUPACoxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium
SMILESO=[Re](=O)(=O)[O-].c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H22N.4O.Re/c1-5-13-23(14-6-1)26-21-28(24-15-7-2-8-16-24)30(27-19-11-4-12-20-27)29(22-26)25-17-9-3-10-18-25;;;;;/h1-22H;;;;;/q+1;;;;-1;
InChIKeyFAXDEXTUCFSPQI-UHFFFAOYSA-N
MW634.71 g/mol
LogP5.42
Rot. Bonds4

About oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium

oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium (PubChem CID 21324133) has the molecular formula C29H22NO4Re and a molecular weight of 634.71 g/mol. Its IUPAC name is oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium.

Molecular Properties

Compound Nameoxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium
PubChem CID21324133
Molecular FormulaC29H22NO4Re
Molecular Weight634.71 g/mol
Exact Mass635.11
IUPAC Nameoxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium
SMILESO=[Re](=O)(=O)[O-].c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H22N.4O.Re/c1-5-13-23(14-6-1)26-21-28(24-15-7-2-8-16-24)30(27-19-11-4-12-20-27)29(22-26)25-17-9-3-10-18-25;;;;;/h1-22H;;;;;/q+1;;;;-1;
InChIKeyFAXDEXTUCFSPQI-UHFFFAOYSA-N
XLogP5.42
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium?
The IUPAC name of oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium (CID 21324133) is oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium.
What is the SMILES notation for oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium?
The canonical SMILES for oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium is O=[Re](=O)(=O)[O-].c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium?
The InChIKey is FAXDEXTUCFSPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N.4O.Re/c1-5-13-23(14-6-1)26-21-28(24-15-7-2-8-16-24)30(27-19-11-4-12-20-27)29(22-26)25-17-9-3-10-18-25;;;;;/h1-22H;;;;;/q+1;;;;-1;.
What are the key properties of oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium?
oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium has a molecular weight of 634.71 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium is sourced from PubChem (CID 21324133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).