11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene

C21H14N3S+ — CID 159969889

About 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene

11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene (PubChem CID 159969889) has the molecular formula C21H14N3S+ and a molecular weight of 340.43 g/mol. Its IUPAC name is 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene.

Molecular Properties

• Compound Name: 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
• PubChem CID: 159969889
• Molecular Formula: C21H14N3S+
• Molecular Weight: 340.43 g/mol
• Exact Mass: 340.09
• IUPAC Name: 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
• SMILES: c1ccc(-n2c3[n+](c4c5cnccc5sc42)Cc2ccccc2-3)cc1
• InChI: InChI=1S/C21H14N3S/c1-2-7-15(8-3-1)24-20-16-9-5-4-6-14(16)13-23(20)19-17-12-22-11-10-18(17)25-21(19)24/h1-12H,13H2/q+1
• InChIKey: GSLSSYFHKANMHC-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.43
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

The IUPAC name of 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene (CID 159969889) is 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene.

What is the SMILES notation for 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

The canonical SMILES for 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene is c1ccc(-n2c3[n+](c4c5cnccc5sc42)Cc2ccccc2-3)cc1.

What is the InChIKey of 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

The InChIKey is GSLSSYFHKANMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N3S/c1-2-7-15(8-3-1)24-20-16-9-5-4-6-14(16)13-23(20)19-17-12-22-11-10-18(17)25-21(19)24/h1-12H,13H2/q+1.

What are the key properties of 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene has a molecular weight of 340.43 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene is sourced from PubChem (CID 159969889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).