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]

C38H38F3N7+2 — CID 157487321

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]

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] (PubChem CID 157487321) has the molecular formula C38H38F3N7+2 and a molecular weight of 649.77 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].

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]
• PubChem CID: 157487321
• Molecular Formula: C38H38F3N7+2
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.31
• 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]
• 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
• InChI: InChI=1S/C38H38F3N7/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/h9-22H,1-8H3/q+2
• InChIKey: IKEJJXUVUDRVJN-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 56.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]?

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] (CID 157487321) 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].

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]?

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] 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.

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]?

The InChIKey is IKEJJXUVUDRVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N7/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/h9-22H,1-8H3/q+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]?

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] has a molecular weight of 649.77 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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] is sourced from PubChem (CID 157487321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).