12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

C37H29F3N6S+2 — CID 123901090

About 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (PubChem CID 123901090) has the molecular formula C37H29F3N6S+2 and a molecular weight of 646.74 g/mol. Its IUPAC name is 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
• PubChem CID: 123901090
• Molecular Formula: C37H29F3N6S+2
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.21
• IUPAC Name: 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
• SMILES: CCC1(C)n2nc(C(F)(F)F)cc2-c2cccc[n+]2C1(C=C1c2cc3sc4ccccc4c3cc2-c2cnc3cccnc3[n+]21)CC
• InChI: InChI=1S/C37H29F3N6S/c1-4-35(3)36(5-2,44-16-9-8-13-27(44)28-19-33(37(38,39)40)43-46(28)35)20-29-24-18-32-25(22-11-6-7-14-31(22)47-32)17-23(24)30-21-42-26-12-10-15-41-34(26)45(29)30/h6-21H,4-5H2,1-3H3/q+2
• InChIKey: XCMZLEKVFBANFR-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 51.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
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 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The IUPAC name of 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (CID 123901090) is 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.

What is the SMILES notation for 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The canonical SMILES for 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is CCC1(C)n2nc(C(F)(F)F)cc2-c2cccc[n+]2C1(C=C1c2cc3sc4ccccc4c3cc2-c2cnc3cccnc3[n+]21)CC.

What is the InChIKey of 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The InChIKey is XCMZLEKVFBANFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F3N6S/c1-4-35(3)36(5-2,44-16-9-8-13-27(44)28-19-33(37(38,39)40)43-46(28)35)20-29-24-18-32-25(22-11-6-7-14-31(22)47-32)17-23(24)30-21-42-26-12-10-15-41-34(26)45(29)30/h6-21H,4-5H2,1-3H3/q+2.

What are the key properties of 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene has a molecular weight of 646.74 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is sourced from PubChem (CID 123901090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).