cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate

C18H12CsN2O+ — CID 59156365

IUPACcesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate
SMILES[Cs+].[O-]c1ccccc1-c1ccc2ccc3cccnc3c2[nH+]1
InChIInChI=1S/C18H12N2O.Cs/c21-16-6-2-1-5-14(16)15-10-9-13-8-7-12-4-3-11-19-17(12)18(13)20-15;/h1-11,21H;/q;+1
InChIKeyXLWBWIXWGUBZRI-UHFFFAOYSA-N
MW405.21 g/mol
LogP-0.05
Rot. Bonds1

About cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate

cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate (PubChem CID 59156365) has the molecular formula C18H12CsN2O+ and a molecular weight of 405.21 g/mol. Its IUPAC name is cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate.

Molecular Properties

Compound Namecesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate
PubChem CID59156365
Molecular FormulaC18H12CsN2O+
Molecular Weight405.21 g/mol
Exact Mass405.00
IUPAC Namecesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate
SMILES[Cs+].[O-]c1ccccc1-c1ccc2ccc3cccnc3c2[nH+]1
InChIInChI=1S/C18H12N2O.Cs/c21-16-6-2-1-5-14(16)15-10-9-13-8-7-12-4-3-11-19-17(12)18(13)20-15;/h1-11,21H;/q;+1
InChIKeyXLWBWIXWGUBZRI-UHFFFAOYSA-N
XLogP-0.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate?
The IUPAC name of cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate (CID 59156365) is cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate.
What is the SMILES notation for cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate?
The canonical SMILES for cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate is [Cs+].[O-]c1ccccc1-c1ccc2ccc3cccnc3c2[nH+]1.
What is the InChIKey of cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate?
The InChIKey is XLWBWIXWGUBZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O.Cs/c21-16-6-2-1-5-14(16)15-10-9-13-8-7-12-4-3-11-19-17(12)18(13)20-15;/h1-11,21H;/q;+1.
What are the key properties of cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate?
cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate has a molecular weight of 405.21 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate is sourced from PubChem (CID 59156365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).