[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate

C28H30F6N3OPSe — CID 11657516

IUPAC[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc2c(-c3ccccc3C3=NC(C)(C)CO3)c3ccc(=[N+](C)C)cc-3[se]c2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C28H30N3OSe.F6P/c1-28(2)17-32-27(29-28)21-10-8-7-9-20(21)26-22-13-11-18(30(3)4)15-24(22)33-25-16-19(31(5)6)12-14-23(25)26;1-7(2,3,4,5)6/h7-16H,17H2,1-6H3;/q+1;-1
InChIKeyZLVBFTYONYNAIT-UHFFFAOYSA-N
MW648.49 g/mol
LogP7.70
Rot. Bonds3

About [6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate

[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 11657516) has the molecular formula C28H30F6N3OPSe and a molecular weight of 648.49 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
PubChem CID11657516
Molecular FormulaC28H30F6N3OPSe
Molecular Weight648.49 g/mol
Exact Mass649.12
IUPAC Name[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc2c(-c3ccccc3C3=NC(C)(C)CO3)c3ccc(=[N+](C)C)cc-3[se]c2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C28H30N3OSe.F6P/c1-28(2)17-32-27(29-28)21-10-8-7-9-20(21)26-22-13-11-18(30(3)4)15-24(22)33-25-16-19(31(5)6)12-14-23(25)26;1-7(2,3,4,5)6/h7-16H,17H2,1-6H3;/q+1;-1
InChIKeyZLVBFTYONYNAIT-UHFFFAOYSA-N
XLogP7.70
TPSA27.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.49
LogP ≤ 57.70
H-Bond Donors ≤ 50
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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Related Compounds

[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium
CID 11635224
[6-(dimethylamino)-9-methylselenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11504089
[9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium
CID 11496779
[6-(dimethylamino)-9-methylselenoxanthen-3-ylidene]-dimethylazanium
CID 11504090
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)selenoxanthen-3-ylidene]-dimethylazanium
CID 11620293
[6-(dimethylamino)-9-(2,4,6-trimethylphenyl)selenoxanthen-3-ylidene]-dimethylazanium
CID 11678770
[6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 53302593
[3-(dimethylamino)-12-phenylbenzo[b]selenoxanthen-8-ylidene]-dimethylazanium hexafluorophosphate
CID 127044487
lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate
CID 102081019
4,4-dimethyl-2-(1-naphthalen-1-ylnaphthalen-2-yl)-5H-1,3-oxazole
CID 11810281
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11621054
4,4-dimethyl-2-naphthalen-1-yl-5H-1,3-oxazole
CID 4299365

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (CID 11657516) is [6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is CN(C)c1ccc2c(-c3ccccc3C3=NC(C)(C)CO3)c3ccc(=[N+](C)C)cc-3[se]c2c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is ZLVBFTYONYNAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N3OSe.F6P/c1-28(2)17-32-27(29-28)21-10-8-7-9-20(21)26-22-13-11-18(30(3)4)15-24(22)33-25-16-19(31(5)6)12-14-23(25)26;1-7(2,3,4,5)6/h7-16H,17H2,1-6H3;/q+1;-1.
What are the key properties of [6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 648.49 g/mol, XLogP of 7.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 11657516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).