8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene

C39H33F3N6O+2 — CID 123197392

About 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene

8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene (PubChem CID 123197392) has the molecular formula C39H33F3N6O+2 and a molecular weight of 658.73 g/mol. Its IUPAC name is 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
• PubChem CID: 123197392
• Molecular Formula: C39H33F3N6O+2
• Molecular Weight: 658.73 g/mol
• Exact Mass: 658.27
• IUPAC Name: 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
• SMILES: CCCCc1cccc2oc3c4c(ccc3c12)C(=C1[n+]2ccccc2-c2cc(C(F)(F)F)nn2C1(CC)CC)[n+]1c-4ccc2nccnc21
• InChI: InChI=1S/C39H33F3N6O/c1-4-7-11-23-12-10-14-30-32(23)25-16-15-24-33(35(25)49-30)28-18-17-26-37(44-20-19-43-26)47(28)34(24)36-38(5-2,6-3)48-29(22-31(45-48)39(40,41)42)27-13-8-9-21-46(27)36/h8-10,12-22H,4-7,11H2,1-3H3/q+2
• InChIKey: UIONTVLKMXLTKF-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 64.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.73
LogP ≤ 5	8.71
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 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene (CID 123197392) is 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene is CCCCc1cccc2oc3c4c(ccc3c12)C(=C1[n+]2ccccc2-c2cc(C(F)(F)F)nn2C1(CC)CC)[n+]1c-4ccc2nccnc21.

What is the InChIKey of 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

The InChIKey is UIONTVLKMXLTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F3N6O/c1-4-7-11-23-12-10-14-30-32(23)25-16-15-24-33(35(25)49-30)28-18-17-26-37(44-20-19-43-26)47(28)34(24)36-38(5-2,6-3)48-29(22-31(45-48)39(40,41)42)27-13-8-9-21-46(27)36/h8-10,12-22H,4-7,11H2,1-3H3/q+2.

What are the key properties of 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene has a molecular weight of 658.73 g/mol, XLogP of 8.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 123197392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).