[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate

C25H27F6N2O2PS — CID 44566045

IUPAC[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCOc1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1OC.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C25H27N2O2S.F6P/c1-26(2)17-8-10-19-23(14-17)30-24-15-18(27(3)4)9-11-20(24)25(19)16-7-12-21(28-5)22(13-16)29-6;1-7(2,3,4,5)6/h7-15H,1-6H3;/q+1;-1
InChIKeyDEODTGUEIALCPH-UHFFFAOYSA-N
MW564.53 g/mol
LogP8.17
Rot. Bonds4

About [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate

[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 44566045) has the molecular formula C25H27F6N2O2PS and a molecular weight of 564.53 g/mol. Its IUPAC name is [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
PubChem CID44566045
Molecular FormulaC25H27F6N2O2PS
Molecular Weight564.53 g/mol
Exact Mass564.14
IUPAC Name[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCOc1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1OC.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C25H27N2O2S.F6P/c1-26(2)17-8-10-19-23(14-17)30-24-15-18(27(3)4)9-11-20(24)25(19)16-7-12-21(28-5)22(13-16)29-6;1-7(2,3,4,5)6/h7-15H,1-6H3;/q+1;-1
InChIKeyDEODTGUEIALCPH-UHFFFAOYSA-N
XLogP8.17
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (CID 44566045) is [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is COc1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1OC.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is DEODTGUEIALCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O2S.F6P/c1-26(2)17-8-10-19-23(14-17)30-24-15-18(27(3)4)9-11-20(24)25(19)16-7-12-21(28-5)22(13-16)29-6;1-7(2,3,4,5)6/h7-15H,1-6H3;/q+1;-1.
What are the key properties of [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
[9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 564.53 g/mol, XLogP of 8.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3,4-dimethoxyphenyl)-6-(dimethylamino)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 44566045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).