11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]

C59H48F9N23+6 — CID 157055443

About 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]

11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] (PubChem CID 157055443) has the molecular formula C59H48F9N23+6 and a molecular weight of 1250.18 g/mol. Its IUPAC name is 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene].

Molecular Properties

• Compound Name: 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]
• PubChem CID: 157055443
• Molecular Formula: C59H48F9N23+6
• Molecular Weight: 1250.18 g/mol
• Exact Mass: 1249.43
• IUPAC Name: 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]
• SMILES: Cc1c[n+]2c(cn1)-c1nc(C(F)(F)F)nn1C21n2nc(C)nc2-c2cccc[n+]21.Cc1cc[n+]2c(c1)-c1nc(C(F)(F)F)nn1C21n2nc(C)cc2-c2cc(C(C)(C)C)cc[n+]21.Cc1cc[n+]2c(c1)-c1nc(C(F)(F)F)nn1C21n2nc(C)cc2-c2cccc[n+]21
• InChI: InChI=1S/C23H22F3N7.C19H14F3N7.C17H12F3N9/c1-13-6-8-31-18(10-13)19-27-20(22(24,25)26)29-33(19)23(31)30-9-7-15(21(3,4)5)12-16(30)17-11-14(2)28-32(17)23;1-11-6-8-27-15(9-11)16-23-17(18(20,21)22)25-29(16)19(27)26-7-4-3-5-13(26)14-10-12(2)24-28(14)19;1-9-8-27-12(7-21-9)14-23-15(16(18,19)20)25-29(14)17(27)26-6-4-3-5-11(26)13-22-10(2)24-28(13)17/h6-12H,1-5H3;3-10H,1-2H3;3-8H,1-2H3/q3*+2
• InChIKey: TXGXCCXDAAINRO-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 194.65 Ų
• H-Bond Acceptors: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.18
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?

The IUPAC name of 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] (CID 157055443) is 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene].

What is the SMILES notation for 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?

The canonical SMILES for 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] is Cc1c[n+]2c(cn1)-c1nc(C(F)(F)F)nn1C21n2nc(C)nc2-c2cccc[n+]21.Cc1cc[n+]2c(c1)-c1nc(C(F)(F)F)nn1C21n2nc(C)cc2-c2cc(C(C)(C)C)cc[n+]21.Cc1cc[n+]2c(c1)-c1nc(C(F)(F)F)nn1C21n2nc(C)cc2-c2cccc[n+]21.

What is the InChIKey of 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?

The InChIKey is TXGXCCXDAAINRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7.C19H14F3N7.C17H12F3N9/c1-13-6-8-31-18(10-13)19-27-20(22(24,25)26)29-33(19)23(31)30-9-7-15(21(3,4)5)12-16(30)17-11-14(2)28-32(17)23;1-11-6-8-27-15(9-11)16-23-17(18(20,21)22)25-29(16)19(27)26-7-4-3-5-13(26)14-10-12(2)24-28(14)19;1-9-8-27-12(7-21-9)14-23-15(16(18,19)20)25-29(14)17(27)26-6-4-3-5-11(26)13-22-10(2)24-28(13)17/h6-12H,1-5H3;3-10H,1-2H3;3-8H,1-2H3/q3*+2.

What are the key properties of 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?

11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] has a molecular weight of 1250.18 g/mol, XLogP of 5.66, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 11'-tert-butyl-4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4',10-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];4',11-dimethyl-4-(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] is sourced from PubChem (CID 157055443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).