14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

C39H29F3N4O+2 — CID 123462791

About 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 123462791) has the molecular formula C39H29F3N4O+2 and a molecular weight of 626.68 g/mol. Its IUPAC name is 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• PubChem CID: 123462791
• Molecular Formula: C39H29F3N4O+2
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.23
• IUPAC Name: 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• SMILES: CCC12C(=C3c4ccc5oc6ccccc6c5c4-c4cc(C)c5ccccc5[n+]43)C1(CC)[n+]1ccccc1-c1cc(C(F)(F)F)nn12
• InChI: InChI=1S/C39H29F3N4O/c1-4-37-36(38(37,5-2)46-28(21-32(43-46)39(40,41)42)27-15-10-11-19-44(27)37)35-25-17-18-31-34(24-13-7-9-16-30(24)47-31)33(25)29-20-22(3)23-12-6-8-14-26(23)45(29)35/h6-21H,4-5H2,1-3H3/q+2
• InChIKey: KUAAJDZZRYLWFX-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 38.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (CID 123462791) is 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is CCC12C(=C3c4ccc5oc6ccccc6c5c4-c4cc(C)c5ccccc5[n+]43)C1(CC)[n+]1ccccc1-c1cc(C(F)(F)F)nn12.

What is the InChIKey of 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The InChIKey is KUAAJDZZRYLWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F3N4O/c1-4-37-36(38(37,5-2)46-28(21-32(43-46)39(40,41)42)27-15-10-11-19-44(27)37)35-25-17-18-31-34(24-13-7-9-16-30(24)47-31)33(25)29-20-22(3)23-12-6-8-14-26(23)45(29)35/h6-21H,4-5H2,1-3H3/q+2.

What are the key properties of 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 626.68 g/mol, XLogP of 8.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,4-diethyl-7-(trifluoromethyl)-5,6-diaza-1-azoniatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),6,8,10,12-pentaen-3-ylidene]-22-methyl-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 123462791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).