11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]

C58H34F16N18+6 — CID 159852283

About 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]

11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] (PubChem CID 159852283) has the molecular formula C58H34F16N18+6 and a molecular weight of 1287.00 g/mol. Its IUPAC name is 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene].

Molecular Properties

• Compound Name: 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
• PubChem CID: 159852283
• Molecular Formula: C58H34F16N18+6
• Molecular Weight: 1287.00 g/mol
• Exact Mass: 1286.29
• IUPAC Name: 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
• SMILES: Cc1cc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3cc(F)cc[n+]31)[n+]1ccc(C(F)(F)F)cc1-2.Cc1cc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3cc(F)cc[n+]31)[n+]1ccc(F)cc1-2.Cc1cc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3cc(F)cc[n+]31)[n+]1ccccc1-2
• InChI: InChI=1S/C20H11F7N6.C19H11F5N6.C19H12F4N6/c1-10-6-15-13-7-11(18(22,23)24)2-4-30(13)20(32(15)28-10)31-5-3-12(21)8-14(31)16-9-17(19(25,26)27)29-33(16)20;1-10-6-15-13-7-11(20)2-4-27(13)19(29(15)25-10)28-5-3-12(21)8-14(28)16-9-17(18(22,23)24)26-30(16)19;1-11-8-15-13-4-2-3-6-26(13)19(28(15)24-11)27-7-5-12(20)9-14(27)16-10-17(18(21,22)23)25-29(16)19/h2-9H,1H3;2-9H,1H3;2-10H,1H3/q3*+2
• InChIKey: ZNLDHFRRXPIRBE-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 130.20 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.00
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

The IUPAC name of 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] (CID 159852283) is 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene].

What is the SMILES notation for 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

The canonical SMILES for 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] is Cc1cc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3cc(F)cc[n+]31)[n+]1ccc(C(F)(F)F)cc1-2.Cc1cc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3cc(F)cc[n+]31)[n+]1ccc(F)cc1-2.Cc1cc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3cc(F)cc[n+]31)[n+]1ccccc1-2.

What is the InChIKey of 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

The InChIKey is ZNLDHFRRXPIRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F7N6.C19H11F5N6.C19H12F4N6/c1-10-6-15-13-7-11(18(22,23)24)2-4-30(13)20(32(15)28-10)31-5-3-12(21)8-14(31)16-9-17(19(25,26)27)29-33(16)20;1-10-6-15-13-7-11(20)2-4-27(13)19(29(15)25-10)28-5-3-12(21)8-14(28)16-9-17(18(22,23)24)26-30(16)19;1-11-8-15-13-4-2-3-6-26(13)19(28(15)24-11)27-7-5-12(20)9-14(27)16-10-17(18(21,22)23)25-29(16)19/h2-9H,1H3;2-9H,1H3;2-10H,1H3/q3*+2.

What are the key properties of 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] has a molecular weight of 1287.00 g/mol, XLogP of 8.04, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11'-difluoro-4-methyl-4'-(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4',11-bis(trifluoromethyl)-7,7'-spirobi[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];11'-fluoro-4-methyl-4'-(trifluoromethyl)spiro[5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] is sourced from PubChem (CID 159852283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).