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

C24H25F6N2OPS — CID 44566092

IUPAC[6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCOc1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C24H25N2OS.F6P/c1-25(2)17-8-12-20-22(14-17)28-23-15-18(26(3)4)9-13-21(23)24(20)16-6-10-19(27-5)11-7-16;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1
InChIKeyPNWFBPOTQRAGSI-UHFFFAOYSA-N
MW534.51 g/mol
LogP8.16
Rot. Bonds3

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

[6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 44566092) has the molecular formula C24H25F6N2OPS and a molecular weight of 534.51 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
PubChem CID44566092
Molecular FormulaC24H25F6N2OPS
Molecular Weight534.51 g/mol
Exact Mass534.13
IUPAC Name[6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCOc1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C24H25N2OS.F6P/c1-25(2)17-8-12-20-22(14-17)28-23-15-18(26(3)4)9-13-21(23)24(20)16-6-10-19(27-5)11-7-16;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1
InChIKeyPNWFBPOTQRAGSI-UHFFFAOYSA-N
XLogP8.16
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (CID 44566092) is [6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is COc1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is PNWFBPOTQRAGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2OS.F6P/c1-25(2)17-8-12-20-22(14-17)28-23-15-18(26(3)4)9-13-21(23)24(20)16-6-10-19(27-5)11-7-16;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1.
What are the key properties of [6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
[6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 534.51 g/mol, XLogP of 8.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 44566092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).