6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate

C10H14F12N4P2S2 — CID 11706581

IUPAC6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate
SMILESC[n+]1ccn2c1SCSc1n(cc[n+]1C)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H14N4S2.2F6P/c1-11-3-5-13-7-14-6-4-12(2)10(14)16-8-15-9(11)13;2*1-7(2,3,4,5)6/h3-6H,7-8H2,1-2H3;;/q+2;2*-1
InChIKeyPARWVVDRNNWSQJ-UHFFFAOYSA-N
MW544.31 g/mol
LogP7.36
Rot. Bonds

About 6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate

6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate (PubChem CID 11706581) has the molecular formula C10H14F12N4P2S2 and a molecular weight of 544.31 g/mol. Its IUPAC name is 6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate.

Molecular Properties

Compound Name6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate
PubChem CID11706581
Molecular FormulaC10H14F12N4P2S2
Molecular Weight544.31 g/mol
Exact Mass543.99
IUPAC Name6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate
SMILESC[n+]1ccn2c1SCSc1n(cc[n+]1C)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H14N4S2.2F6P/c1-11-3-5-13-7-14-6-4-12(2)10(14)16-8-15-9(11)13;2*1-7(2,3,4,5)6/h3-6H,7-8H2,1-2H3;;/q+2;2*-1
InChIKeyPARWVVDRNNWSQJ-UHFFFAOYSA-N
XLogP7.36
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.31
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate?
The IUPAC name of 6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate (CID 11706581) is 6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate.
What is the SMILES notation for 6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate?
The canonical SMILES for 6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate is C[n+]1ccn2c1SCSc1n(cc[n+]1C)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate?
The InChIKey is PARWVVDRNNWSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S2.2F6P/c1-11-3-5-13-7-14-6-4-12(2)10(14)16-8-15-9(11)13;2*1-7(2,3,4,5)6/h3-6H,7-8H2,1-2H3;;/q+2;2*-1.
What are the key properties of 6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate?
6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate has a molecular weight of 544.31 g/mol, XLogP of 7.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-dimethyl-8,10-dithia-1,3-diaza-6,12-diazoniatricyclo[9.3.0.03,7]tetradeca-4,6,11,13-tetraene dihexafluorophosphate is sourced from PubChem (CID 11706581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).