3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
C53H35F12N25+6 — CID 158054637
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
SMILESCc1nc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3cncc[n+]31)[n+]1ccc(C(F)(F)F)cc1-2.Cc1nn2c(c1C)-c1cncc[n+]1C21n2nc(C(F)(F)F)cc2-c2cncc[n+]21.Cc1nn2c(c1C)-c1cncc[n+]1C21n2nc(C(F)(F)F)nc2-c2cncc[n+]21
InChIInChI=1S/C18H10F6N8.C18H13F3N8.C17H12F3N9/c1-9-26-15-12-6-10(16(19,20)21)2-4-29(12)18(32(15)27-9)30-5-3-25-8-13(30)11-7-14(17(22,23)24)28-31(11)18;1-10-11(2)24-29-16(10)14-9-23-4-6-27(14)18(29)26-5-3-22-8-13(26)12-7-15(17(19,20)21)25-28(12)18;1-9-10(2)24-28-13(9)11-7-21-3-5-26(11)17(28)27-6-4-22-8-12(27)14-23-15(16(18,19)20)25-29(14)17/h2-8H,1H3;3-9H,1-2H3;3-8H,1-2H3/q3*+2
InChIKeyGKAJTDDLJXHRQZ-UHFFFAOYSA-N
MW1250.01 g/mol
LogP3.87
Rot. Bonds
About 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]
3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] (PubChem CID 158054637) has the molecular formula C53H35F12N25+6 and a molecular weight of 1250.01 g/mol. Its IUPAC name is 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene].
Molecular Properties
| Compound Name | 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] |
|---|---|
| PubChem CID | 158054637 |
| Molecular Formula | C53H35F12N25+6 |
| Molecular Weight | 1250.01 g/mol |
| Exact Mass | 1249.33 |
| IUPAC Name | 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] |
| SMILES | Cc1nc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3cncc[n+]31)[n+]1ccc(C(F)(F)F)cc1-2.Cc1nn2c(c1C)-c1cncc[n+]1C21n2nc(C(F)(F)F)cc2-c2cncc[n+]21.Cc1nn2c(c1C)-c1cncc[n+]1C21n2nc(C(F)(F)F)nc2-c2cncc[n+]21 |
| InChI | InChI=1S/C18H10F6N8.C18H13F3N8.C17H12F3N9/c1-9-26-15-12-6-10(16(19,20)21)2-4-29(12)18(32(15)27-9)30-5-3-25-8-13(30)11-7-14(17(22,23)24)28-31(11)18;1-10-11(2)24-29-16(10)14-9-23-4-6-27(14)18(29)26-5-3-22-8-13(26)12-7-15(17(19,20)21)25-28(12)18;1-9-10(2)24-28-13(9)11-7-21-3-5-26(11)17(28)27-6-4-22-8-12(27)14-23-15(16(18,19)20)25-29(14)17/h2-8H,1H3;3-9H,1-2H3;3-8H,1-2H3/q3*+2 |
| InChIKey | GKAJTDDLJXHRQZ-UHFFFAOYSA-N |
| XLogP | 3.87 |
| TPSA | 220.43 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | |
| Heavy Atoms | 90 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1250.01 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?
The IUPAC name of 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] (CID 158054637) is 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene].
What is the SMILES notation for 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?
The canonical SMILES for 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] is Cc1nc2n(n1)C1(n3nc(C(F)(F)F)cc3-c3cncc[n+]31)[n+]1ccc(C(F)(F)F)cc1-2.Cc1nn2c(c1C)-c1cncc[n+]1C21n2nc(C(F)(F)F)cc2-c2cncc[n+]21.Cc1nn2c(c1C)-c1cncc[n+]1C21n2nc(C(F)(F)F)nc2-c2cncc[n+]21.
What is the InChIKey of 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?
The InChIKey is GKAJTDDLJXHRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N8.C18H13F3N8.C17H12F3N9/c1-9-26-15-12-6-10(16(19,20)21)2-4-29(12)18(32(15)27-9)30-5-3-25-8-13(30)11-7-14(17(22,23)24)28-31(11)18;1-10-11(2)24-29-16(10)14-9-23-4-6-27(14)18(29)26-5-3-22-8-13(26)12-7-15(17(19,20)21)25-28(12)18;1-9-10(2)24-28-13(9)11-7-21-3-5-26(11)17(28)27-6-4-22-8-12(27)14-23-15(16(18,19)20)25-29(14)17/h2-8H,1H3;3-9H,1-2H3;3-8H,1-2H3/q3*+2.
What are the key properties of 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene]?
3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] has a molecular weight of 1250.01 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3',4'-dimethyl-4-(trifluoromethyl)-7,7'-spirobi[5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];3',4'-dimethyl-4-(trifluoromethyl)spiro[3,5,6,11-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene];4-methyl-4',11-bis(trifluoromethyl)spiro[3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-5,6,11-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene] is sourced from PubChem (CID 158054637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158054637 — identifiers, structure, computed properties (public domain)
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