5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]

C100H92F9N19+6 — CID 158341872

About 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]

5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] (PubChem CID 158341872) has the molecular formula C100H92F9N19+6 and a molecular weight of 1730.95 g/mol. Its IUPAC name is 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene].

Molecular Properties

• Compound Name: 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]
• PubChem CID: 158341872
• Molecular Formula: C100H92F9N19+6
• Molecular Weight: 1730.95 g/mol
• Exact Mass: 1729.76
• IUPAC Name: 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]
• SMILES: Cc1cc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3c4ccc(-c5c(C(C)C)cccc5C(C)C)cc4cc[n+]31)[n+]1ccccc1-2.Cc1cc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3c4ccccc4c(-c4c(C(C)C)cccc4C(C)C)c[n+]31)[n+]1ccccc1-2.Cc1nc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3c4ccc(C(C)(C)C)cc4cc[n+]31)[n+]1ccc(C(C)(C)C)cc1-2
• InChI: InChI=1S/2C35H31F3N6.C30H30F3N7/c1-20(2)23-13-10-14-24(21(3)4)32(23)27-19-42-33(26-12-7-6-11-25(26)27)30-18-31(34(36,37)38)40-44(30)35(42)41-16-9-8-15-28(41)29-17-22(5)39-43(29)35;1-20(2)25-9-8-10-26(21(3)4)32(25)24-12-13-27-23(18-24)14-16-42-33(27)30-19-31(34(36,37)38)40-44(30)35(42)41-15-7-6-11-28(41)29-17-22(5)39-43(29)35;1-17-34-26-23-15-20(28(5,6)7)11-13-37(23)30(40(26)35-17)38-12-10-18-14-19(27(2,3)4)8-9-21(18)25(38)22-16-24(29(31,32)33)36-39(22)30/h2*6-21H,1-5H3;8-16H,1-7H3/q3*+2
• InChIKey: RSARCUDQHPKYMR-UHFFFAOYSA-N
• XLogP: 19.74
• TPSA: 143.09 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.95
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?

The IUPAC name of 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] (CID 158341872) is 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene].

What is the SMILES notation for 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?

The canonical SMILES for 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] is Cc1cc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3c4ccc(-c5c(C(C)C)cccc5C(C)C)cc4cc[n+]31)[n+]1ccccc1-2.Cc1cc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3c4ccccc4c(-c4c(C(C)C)cccc4C(C)C)c[n+]31)[n+]1ccccc1-2.Cc1nc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3c4ccc(C(C)(C)C)cc4cc[n+]31)[n+]1ccc(C(C)(C)C)cc1-2.

What is the InChIKey of 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?

The InChIKey is RSARCUDQHPKYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H31F3N6.C30H30F3N7/c1-20(2)23-13-10-14-24(21(3)4)32(23)27-19-42-33(26-12-7-6-11-25(26)27)30-18-31(34(36,37)38)40-44(30)35(42)41-16-9-8-15-28(41)29-17-22(5)39-43(29)35;1-20(2)25-9-8-10-26(21(3)4)32(25)24-12-13-27-23(18-24)14-16-42-33(27)30-19-31(34(36,37)38)40-44(30)35(42)41-15-7-6-11-28(41)29-17-22(5)39-43(29)35;1-17-34-26-23-15-20(28(5,6)7)11-13-37(23)30(40(26)35-17)38-12-10-18-14-19(27(2,3)4)8-9-21(18)25(38)22-16-24(29(31,32)33)36-39(22)30/h2*6-21H,1-5H3;8-16H,1-7H3/q3*+2.

What are the key properties of 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?

5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] has a molecular weight of 1730.95 g/mol, XLogP of 19.74, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11'-ditert-butyl-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];8-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13-diaza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,13,15-heptaene-11,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] is sourced from PubChem (CID 158341872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).