[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate

C25H25F6N2O2PS — CID 11621054

IUPAC[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCOC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2sc2cc(N(C)C)ccc12.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C25H25N2O2S.F6P/c1-26(2)16-10-12-20-22(14-16)30-23-15-17(27(3)4)11-13-21(23)24(20)18-8-6-7-9-19(18)25(28)29-5;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1
InChIKeyIRYUKZSMQNHGEY-UHFFFAOYSA-N
MW562.52 g/mol
LogP7.94
Rot. Bonds3

About [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate

[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 11621054) has the molecular formula C25H25F6N2O2PS and a molecular weight of 562.52 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
PubChem CID11621054
Molecular FormulaC25H25F6N2O2PS
Molecular Weight562.52 g/mol
Exact Mass562.13
IUPAC Name[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCOC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2sc2cc(N(C)C)ccc12.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C25H25N2O2S.F6P/c1-26(2)16-10-12-20-22(14-16)30-23-15-17(27(3)4)11-13-21(23)24(20)18-8-6-7-9-19(18)25(28)29-5;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1
InChIKeyIRYUKZSMQNHGEY-UHFFFAOYSA-N
XLogP7.94
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 57.94
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'}

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Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (CID 11621054) is [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is COC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2sc2cc(N(C)C)ccc12.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is IRYUKZSMQNHGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2O2S.F6P/c1-26(2)16-10-12-20-22(14-16)30-23-15-17(27(3)4)11-13-21(23)24(20)18-8-6-7-9-19(18)25(28)29-5;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1.
What are the key properties of [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 562.52 g/mol, XLogP of 7.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 11621054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).