4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium

C21H14N2O2 — CID 135398302

IUPAC4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium
SMILES[O-][N+]1=c2c(c3ccccc3c3ccccc23)=NOC1c1ccccc1
InChIInChI=1S/C21H14N2O2/c24-23-20-18-13-7-5-11-16(18)15-10-4-6-12-17(15)19(20)22-25-21(23)14-8-2-1-3-9-14/h1-13,21H
InChIKeyUYAYEZVBIBTJGW-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.25
Rot. Bonds1

About 4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium

4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium (PubChem CID 135398302) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium.

Molecular Properties

Compound Name4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium
PubChem CID135398302
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium
SMILES[O-][N+]1=c2c(c3ccccc3c3ccccc23)=NOC1c1ccccc1
InChIInChI=1S/C21H14N2O2/c24-23-20-18-13-7-5-11-16(18)15-10-4-6-12-17(15)19(20)22-25-21(23)14-8-2-1-3-9-14/h1-13,21H
InChIKeyUYAYEZVBIBTJGW-UHFFFAOYSA-N
XLogP3.25
TPSA47.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium?
The IUPAC name of 4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium (CID 135398302) is 4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium.
What is the SMILES notation for 4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium?
The canonical SMILES for 4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium is [O-][N+]1=c2c(c3ccccc3c3ccccc23)=NOC1c1ccccc1.
What is the InChIKey of 4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium?
The InChIKey is UYAYEZVBIBTJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2/c24-23-20-18-13-7-5-11-16(18)15-10-4-6-12-17(15)19(20)22-25-21(23)14-8-2-1-3-9-14/h1-13,21H.
What are the key properties of 4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium?
4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium has a molecular weight of 326.36 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxido-3-phenyl-3H-phenanthro[9,10-c][1,2,5]oxadiazin-4-ium is sourced from PubChem (CID 135398302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).