9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene

C20H13N4S+ — CID 158499378

About 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene

9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene (PubChem CID 158499378) has the molecular formula C20H13N4S+ and a molecular weight of 341.42 g/mol. Its IUPAC name is 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene.

Molecular Properties

• Compound Name: 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
• PubChem CID: 158499378
• Molecular Formula: C20H13N4S+
• Molecular Weight: 341.42 g/mol
• Exact Mass: 341.09
• IUPAC Name: 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
• SMILES: c1ccc(-n2c3ccncc3c3c2sc2[n+]3Cc3ncccc3-2)cc1
• InChI: InChI=1S/C20H13N4S/c1-2-5-13(6-3-1)24-17-8-10-21-11-15(17)18-20(24)25-19-14-7-4-9-22-16(14)12-23(18)19/h1-11H,12H2/q+1
• InChIKey: BTVARXSWLJGJBO-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.42
LogP ≤ 5	3.95
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 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

The IUPAC name of 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene (CID 158499378) is 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene.

What is the SMILES notation for 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

The canonical SMILES for 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene is c1ccc(-n2c3ccncc3c3c2sc2[n+]3Cc3ncccc3-2)cc1.

What is the InChIKey of 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

The InChIKey is BTVARXSWLJGJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N4S/c1-2-5-13(6-3-1)24-17-8-10-21-11-15(17)18-20(24)25-19-14-7-4-9-22-16(14)12-23(18)19/h1-11H,12H2/q+1.

What are the key properties of 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene?

9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene has a molecular weight of 341.42 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-11-thia-5,9,17-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene is sourced from PubChem (CID 158499378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).