12-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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

C36H29F3N6O+2 — CID 123208349

About 12-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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 123208349) has the molecular formula C36H29F3N6O+2 and a molecular weight of 618.66 g/mol. Its IUPAC name is 12-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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: 123208349
• Molecular Formula: C36H29F3N6O+2
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.23
• IUPAC Name: 12-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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(CC)CC(C2c3cc4oc5ccccc5c4cc3-c3cnc4cccnc4[n+]32)n2nc(C(F)(F)F)cc2-c2cccc[n+]21
• InChI: InChI=1S/C36H29F3N6O/c1-3-35(4-2)19-28(45-27(18-32(42-45)36(37,38)39)26-12-7-8-15-43(26)35)33-24-17-31-23(21-10-5-6-13-30(21)46-31)16-22(24)29-20-41-25-11-9-14-40-34(25)44(29)33/h5-18,20,28,33H,3-4,19H2,1-2H3/q+2
• InChIKey: DWCJFFKWHNNMMC-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 64.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	7.72
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-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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 123208349) is 12-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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(CC)CC(C2c3cc4oc5ccccc5c4cc3-c3cnc4cccnc4[n+]32)n2nc(C(F)(F)F)cc2-c2cccc[n+]21.

What is the InChIKey of 12-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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 DWCJFFKWHNNMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N6O/c1-3-35(4-2)19-28(45-27(18-32(42-45)36(37,38)39)26-12-7-8-15-43(26)35)33-24-17-31-23(21-10-5-6-13-30(21)46-31)16-22(24)29-20-41-25-11-9-14-40-34(25)44(29)33/h5-18,20,28,33H,3-4,19H2,1-2H3/q+2.

What are the key properties of 12-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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 618.66 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-oxa-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 123208349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).