3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

C21H16N5+ — CID 158828153

About 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene

3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (PubChem CID 158828153) has the molecular formula C21H16N5+ and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
• PubChem CID: 158828153
• Molecular Formula: C21H16N5+
• Molecular Weight: 341.41 g/mol
• Exact Mass: 341.16
• IUPAC Name: 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
• SMILES: [2H]C([2H])([2H])n1c2[n+](c3c1c1ncccc1n3-c1ccccc1)Cc1cccnc1-2
• InChI: InChI=1S/C21H16N5/c1-24-19-18-16(10-6-12-23-18)26(15-8-3-2-4-9-15)21(19)25-13-14-7-5-11-22-17(14)20(24)25/h2-12H,13H2,1H3/q+1/i1D3
• InChIKey: OIGQIQVNHCRXJP-FIBGUPNXSA-N
• XLogP: 3.23
• TPSA: 39.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	3.23
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 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The IUPAC name of 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene (CID 158828153) is 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene.

What is the SMILES notation for 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The canonical SMILES for 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is [2H]C([2H])([2H])n1c2[n+](c3c1c1ncccc1n3-c1ccccc1)Cc1cccnc1-2.

What is the InChIKey of 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

The InChIKey is OIGQIQVNHCRXJP-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H16N5/c1-24-19-18-16(10-6-12-23-18)26(15-8-3-2-4-9-15)21(19)25-13-14-7-5-11-22-17(14)20(24)25/h2-12H,13H2,1H3/q+1/i1D3.

What are the key properties of 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene?

3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene has a molecular weight of 341.41 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-11-(trideuteriomethyl)-3,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene is sourced from PubChem (CID 158828153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).