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

C16H10F3N9+2 — CID 159185795

IUPAC4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]
SMILESCc1nc2n(n1)C1(n3nc(C(F)(F)F)nc3-c3ccnc[n+]31)[n+]1ccccc1-2
InChIInChI=1S/C16H10F3N9/c1-9-21-12-10-4-2-3-7-25(10)16(27(12)23-9)26-8-20-6-5-11(26)13-22-14(15(17,18)19)24-28(13)16/h2-8H,1H3/q+2
InChIKeyGWIQDKHCIMEVDT-UHFFFAOYSA-N
MW385.31 g/mol
LogP0.34
Rot. Bonds

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

4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] (PubChem CID 159185795) has the molecular formula C16H10F3N9+2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene].

Molecular Properties

Compound Name4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]
PubChem CID159185795
Molecular FormulaC16H10F3N9+2
Molecular Weight385.31 g/mol
Exact Mass385.10
IUPAC Name4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]
SMILESCc1nc2n(n1)C1(n3nc(C(F)(F)F)nc3-c3ccnc[n+]31)[n+]1ccccc1-2
InChIInChI=1S/C16H10F3N9/c1-9-21-12-10-4-2-3-7-25(10)16(27(12)23-9)26-8-20-6-5-11(26)13-22-14(15(17,18)19)24-28(13)16/h2-8H,1H3/q+2
InChIKeyGWIQDKHCIMEVDT-UHFFFAOYSA-N
XLogP0.34
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?
The IUPAC name of 4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] (CID 159185795) is 4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene].
What is the SMILES notation for 4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?
The canonical SMILES for 4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] is Cc1nc2n(n1)C1(n3nc(C(F)(F)F)nc3-c3ccnc[n+]31)[n+]1ccccc1-2.
What is the InChIKey of 4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?
The InChIKey is GWIQDKHCIMEVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N9/c1-9-21-12-10-4-2-3-7-25(10)16(27(12)23-9)26-8-20-6-5-11(26)13-22-14(15(17,18)19)24-28(13)16/h2-8H,1H3/q+2.
What are the key properties of 4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]?
4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] has a molecular weight of 385.31 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene] is sourced from PubChem (CID 159185795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).