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

C28H30F6N3OPS — CID 53302593

IUPAC[6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc2c(-c3ccccc3C3=NCC(C)(C)O3)c3ccc(=[N+](C)C)cc-3sc2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C28H30N3OS.F6P/c1-28(2)17-29-27(32-28)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
InChIKeyUKFXZTDFLCQNBY-UHFFFAOYSA-N
MW601.60 g/mol
LogP8.71
Rot. Bonds3

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

[6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 53302593) has the molecular formula C28H30F6N3OPS and a molecular weight of 601.60 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
PubChem CID53302593
Molecular FormulaC28H30F6N3OPS
Molecular Weight601.60 g/mol
Exact Mass601.18
IUPAC Name[6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc2c(-c3ccccc3C3=NCC(C)(C)O3)c3ccc(=[N+](C)C)cc-3sc2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C28H30N3OS.F6P/c1-28(2)17-29-27(32-28)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
InChIKeyUKFXZTDFLCQNBY-UHFFFAOYSA-N
XLogP8.71
TPSA27.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 58.71
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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Related Compounds

[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11621054
[6-(dimethylamino)-9-(4-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 44566092
[6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide
CID 44565969
[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11657516
[6-(dimethylamino)-9-(3-methyl-3-propan-2-ylcyclohepta-1,4,6-trien-1-yl)thioxanthen-3-ylidene]-dimethylazanium
CID 176561097
[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
CID 59839451
CID 59839451
[3-(dimethylamino)-12-phenylbenzo[b]selenoxanthen-8-ylidene]-dimethylazanium hexafluorophosphate
CID 127044487
[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride
CID 146159355
[6-(dimethylamino)-9-methylselenoxanthen-3-ylidene]-dimethylazanium
CID 11504090
[9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium
CID 11496779

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate (CID 53302593) is [6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is CN(C)c1ccc2c(-c3ccccc3C3=NCC(C)(C)O3)c3ccc(=[N+](C)C)cc-3sc2c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is UKFXZTDFLCQNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N3OS.F6P/c1-28(2)17-29-27(32-28)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-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate?
[6-(dimethylamino)-9-[2-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 601.60 g/mol, XLogP of 8.71, 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-(5,5-dimethyl-4H-1,3-oxazol-2-yl)phenyl]thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 53302593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).