[9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate

C22H21F6N2O2PSTe — CID 44565896

IUPAC[9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)O)s3)c3ccc(=[N+](C)C)cc-3[te]c2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C22H20N2O2STe.F6P/c1-23(2)13-5-7-15-19(11-13)28-20-12-14(24(3)4)6-8-16(20)21(15)17-9-10-18(27-17)22(25)26;1-7(2,3,4,5)6/h5-12H,1-4H3;/q;-1/p+1
InChIKeyFXSNNCDERHXFHG-UHFFFAOYSA-O
MW650.05 g/mol
LogP6.91
Rot. Bonds3

About [9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate

[9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 44565896) has the molecular formula C22H21F6N2O2PSTe and a molecular weight of 650.05 g/mol. Its IUPAC name is [9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
PubChem CID44565896
Molecular FormulaC22H21F6N2O2PSTe
Molecular Weight650.05 g/mol
Exact Mass652.00
IUPAC Name[9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)O)s3)c3ccc(=[N+](C)C)cc-3[te]c2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C22H20N2O2STe.F6P/c1-23(2)13-5-7-15-19(11-13)28-20-12-14(24(3)4)6-8-16(20)21(15)17-9-10-18(27-17)22(25)26;1-7(2,3,4,5)6/h5-12H,1-4H3;/q;-1/p+1
InChIKeyFXSNNCDERHXFHG-UHFFFAOYSA-O
XLogP6.91
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.05
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 [9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (CID 44565896) is [9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is CN(C)c1ccc2c(-c3ccc(C(=O)O)s3)c3ccc(=[N+](C)C)cc-3[te]c2c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is FXSNNCDERHXFHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N2O2STe.F6P/c1-23(2)13-5-7-15-19(11-13)28-20-12-14(24(3)4)6-8-16(20)21(15)17-9-10-18(27-17)22(25)26;1-7(2,3,4,5)6/h5-12H,1-4H3;/q;-1/p+1.
What are the key properties of [9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
[9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 650.05 g/mol, XLogP of 6.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(5-carboxythiophen-2-yl)-6-(dimethylamino)telluroxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 44565896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).