13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene

C23H14F6N4OS2 — CID 102283428

About 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene

13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene (PubChem CID 102283428) has the molecular formula C23H14F6N4OS2 and a molecular weight of 540.51 g/mol. Its IUPAC name is 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene.

Molecular Properties

• Compound Name: 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene
• PubChem CID: 102283428
• Molecular Formula: C23H14F6N4OS2
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.05
• IUPAC Name: 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene
• SMILES: CC12SC(c3ccccn3)=NC1=C1C(=C3N=C(c4cccc[n+]4[O-])SC32C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C23H14F6N4OS2/c1-19-15(31-17(35-19)11-7-3-5-9-30-11)13-14(22(26,27)23(28,29)21(13,24)25)16-20(19,2)36-18(32-16)12-8-4-6-10-33(12)34/h3-10H,1-2H3
• InChIKey: HCDREPZCKDSULH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene?

The IUPAC name of 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene (CID 102283428) is 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene.

What is the SMILES notation for 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene?

The canonical SMILES for 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene is CC12SC(c3ccccn3)=NC1=C1C(=C3N=C(c4cccc[n+]4[O-])SC32C)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene?

The InChIKey is HCDREPZCKDSULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N4OS2/c1-19-15(31-17(35-19)11-7-3-5-9-30-11)13-14(22(26,27)23(28,29)21(13,24)25)16-20(19,2)36-18(32-16)12-8-4-6-10-33(12)34/h3-10H,1-2H3.

What are the key properties of 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene?

13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene has a molecular weight of 540.51 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-9-pyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene is sourced from PubChem (CID 102283428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).