11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]

C94H90F9N21+6 — CID 157487318

About 11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]

11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] (PubChem CID 157487318) has the molecular formula C94H90F9N21+6 and a molecular weight of 1684.88 g/mol. Its IUPAC name is 11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene].

Molecular Properties

• Compound Name: 11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
• PubChem CID: 157487318
• Molecular Formula: C94H90F9N21+6
• Molecular Weight: 1684.88 g/mol
• Exact Mass: 1683.75
• IUPAC Name: 11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-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)nc3-c3c4ccc(-c5c(C(C)C)cccc5C(C)C)cc4cc[n+]31)[n+]1ccc(C(C)(C)C)cc1-2.Cc1cc2n(n1)C1(n3nc(C(F)(F)F)nc3-c3cc4cc(C(C)(C)C)ccc4c[n+]31)[n+]1ccc(C(C)(C)C)cc1-2.Cc1cc2n(n1)C1(n3nc(C(F)(F)F)nc3-c3cc4cc(C(C)(C)C)ccc4c[n+]31)[n+]1ccccc1-2
• InChI: InChI=1S/C38H38F3N7.C30H30F3N7.C26H22F3N7/c1-21(2)27-10-9-11-28(22(3)4)32(27)25-12-13-29-24(19-25)14-16-46-33(29)34-42-35(37(39,40)41)44-48(34)38(46)45-17-15-26(36(6,7)8)20-30(45)31-18-23(5)43-47(31)38;1-17-12-23-22-15-21(28(5,6)7)10-11-37(22)30(39(23)35-17)38-16-18-8-9-20(27(2,3)4)13-19(18)14-24(38)25-34-26(29(31,32)33)36-40(25)30;1-15-11-20-19-7-5-6-10-33(19)26(35(20)31-15)34-14-16-8-9-18(24(2,3)4)12-17(16)13-21(34)22-30-23(25(27,28)29)32-36(22)26/h9-22H,1-8H3;8-16H,1-7H3;5-14H,1-4H3/q3*+2
• InChIKey: GSZNHMVHDPMHNY-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 168.87 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.88
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

The IUPAC name of 11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] (CID 157487318) is 11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-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'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

The canonical SMILES for 11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-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)nc3-c3c4ccc(-c5c(C(C)C)cccc5C(C)C)cc4cc[n+]31)[n+]1ccc(C(C)(C)C)cc1-2.Cc1cc2n(n1)C1(n3nc(C(F)(F)F)nc3-c3cc4cc(C(C)(C)C)ccc4c[n+]31)[n+]1ccc(C(C)(C)C)cc1-2.Cc1cc2n(n1)C1(n3nc(C(F)(F)F)nc3-c3cc4cc(C(C)(C)C)ccc4c[n+]31)[n+]1ccccc1-2.

What is the InChIKey of 11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

The InChIKey is GSZNHMVHDPMHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N7.C30H30F3N7.C26H22F3N7/c1-21(2)27-10-9-11-28(22(3)4)32(27)25-12-13-29-24(19-25)14-16-46-33(29)34-42-35(37(39,40)41)44-48(34)38(46)45-17-15-26(36(6,7)8)20-30(45)31-18-23(5)43-47(31)38;1-17-12-23-22-15-21(28(5,6)7)10-11-37(22)30(39(23)35-17)38-16-18-8-9-20(27(2,3)4)13-19(18)14-24(38)25-34-26(29(31,32)33)36-40(25)30;1-15-11-20-19-7-5-6-10-33(19)26(35(20)31-15)34-14-16-8-9-18(24(2,3)4)12-17(16)13-21(34)22-30-23(25(27,28)29)32-36(22)26/h9-22H,1-8H3;8-16H,1-7H3;5-14H,1-4H3/q3*+2.

What are the key properties of 11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?

11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] has a molecular weight of 1684.88 g/mol, XLogP of 17.21, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 11'-tert-butyl-5-[2,6-di(propan-2-yl)phenyl]-4'-methyl-14-(trifluoromethyl)spiro[12,13,15-triaza-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(8),2,4,9,11-pentaene];6-tert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene];6,11'-ditert-butyl-4'-methyl-13-(trifluoromethyl)spiro[12,14,15-triaza-1-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,7'-5,6-diaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] is sourced from PubChem (CID 157487318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).