14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene

C36H29F3N6S+2 — CID 123861508

About 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene

14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene (PubChem CID 123861508) has the molecular formula C36H29F3N6S+2 and a molecular weight of 634.73 g/mol. Its IUPAC name is 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene
• PubChem CID: 123861508
• Molecular Formula: C36H29F3N6S+2
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.21
• IUPAC Name: 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene
• SMILES: CCC1(CC)C(C2c3ccc4sc5ccccc5c4c3C3=[N+]2c2ncccc2NC3)=Cn2nc(C(F)(F)F)cc2-c2cccc[n+]21
• InChI: InChI=1S/C36H29F3N6S/c1-3-35(4-2)23(20-44-26(18-30(42-44)36(37,38)39)25-12-7-8-17-43(25)35)33-22-14-15-29-32(21-10-5-6-13-28(21)46-29)31(22)27-19-41-24-11-9-16-40-34(24)45(27)33/h5-18,20,33,41H,3-4,19H2,1-2H3/q+2
• InChIKey: LYJOLHWKUIAJMZ-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene?

The IUPAC name of 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene (CID 123861508) is 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene.

What is the SMILES notation for 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene?

The canonical SMILES for 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene is CCC1(CC)C(C2c3ccc4sc5ccccc5c4c3C3=[N+]2c2ncccc2NC3)=Cn2nc(C(F)(F)F)cc2-c2cccc[n+]21.

What is the InChIKey of 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene?

The InChIKey is LYJOLHWKUIAJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N6S/c1-3-35(4-2)23(20-44-26(18-30(42-44)36(37,38)39)25-12-7-8-17-43(25)35)33-22-14-15-29-32(21-10-5-6-13-28(21)46-29)31(22)27-19-41-24-11-9-16-40-34(24)45(27)33/h5-18,20,33,41H,3-4,19H2,1-2H3/q+2.

What are the key properties of 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene?

14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene has a molecular weight of 634.73 g/mol, XLogP of 8.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene is sourced from PubChem (CID 123861508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).