2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone

C26H19N2O2+ — CID 139735646

IUPAC2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone
SMILESO=C(C[n+]1ccnc(Oc2c3ccccc3cc3ccccc23)c1)c1ccccc1
InChIInChI=1S/C26H19N2O2/c29-24(19-8-2-1-3-9-19)17-28-15-14-27-25(18-28)30-26-22-12-6-4-10-20(22)16-21-11-5-7-13-23(21)26/h1-16,18H,17H2/q+1
InChIKeyLPHYTQDQYLZUOU-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.35
Rot. Bonds5

About 2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone

2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone (PubChem CID 139735646) has the molecular formula C26H19N2O2+ and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone
PubChem CID139735646
Molecular FormulaC26H19N2O2+
Molecular Weight391.45 g/mol
Exact Mass391.14
IUPAC Name2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone
SMILESO=C(C[n+]1ccnc(Oc2c3ccccc3cc3ccccc23)c1)c1ccccc1
InChIInChI=1S/C26H19N2O2/c29-24(19-8-2-1-3-9-19)17-28-15-14-27-25(18-28)30-26-22-12-6-4-10-20(22)16-21-11-5-7-13-23(21)26/h1-16,18H,17H2/q+1
InChIKeyLPHYTQDQYLZUOU-UHFFFAOYSA-N
XLogP5.35
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-phenanthren-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737723
2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone
CID 139737790
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736036
2-[3-(3-chlorophenoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738245
1-phenyl-2-[3-(2-sulfanylphenoxy)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736723
tetracen-5-yl 4-phenacylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736019
2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731824
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
2-[3-(chloromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738557
2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139735550
2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139737489

Frequently Asked Questions

What is the IUPAC name of 2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone (CID 139735646) is 2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone is O=C(C[n+]1ccnc(Oc2c3ccccc3cc3ccccc23)c1)c1ccccc1.
What is the InChIKey of 2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone?
The InChIKey is LPHYTQDQYLZUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O2/c29-24(19-8-2-1-3-9-19)17-28-15-14-27-25(18-28)30-26-22-12-6-4-10-20(22)16-21-11-5-7-13-23(21)26/h1-16,18H,17H2/q+1.
What are the key properties of 2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone?
2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone has a molecular weight of 391.45 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone is sourced from PubChem (CID 139735646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).