11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene

C20H14N5+ — CID 158734590

About 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene

11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene (PubChem CID 158734590) has the molecular formula C20H14N5+ and a molecular weight of 324.37 g/mol. Its IUPAC name is 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
• PubChem CID: 158734590
• Molecular Formula: C20H14N5+
• Molecular Weight: 324.37 g/mol
• Exact Mass: 324.12
• IUPAC Name: 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
• SMILES: c1ccc(-n2c3[n+](c4cc5cnccn5c42)Cc2ccncc2-3)cc1
• InChI: InChI=1S/C20H14N5/c1-2-4-15(5-3-1)25-19-17-12-21-7-6-14(17)13-24(19)18-10-16-11-22-8-9-23(16)20(18)25/h1-12H,13H2/q+1
• InChIKey: XGLNGMHQZHYZET-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 39.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.37
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?

The IUPAC name of 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene (CID 158734590) is 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene.

What is the SMILES notation for 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?

The canonical SMILES for 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene is c1ccc(-n2c3[n+](c4cc5cnccn5c42)Cc2ccncc2-3)cc1.

What is the InChIKey of 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?

The InChIKey is XGLNGMHQZHYZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N5/c1-2-4-15(5-3-1)25-19-17-12-21-7-6-14(17)13-24(19)18-10-16-11-22-8-9-23(16)20(18)25/h1-12H,13H2/q+1.

What are the key properties of 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene?

11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene has a molecular weight of 324.37 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-6,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene is sourced from PubChem (CID 158734590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).