[3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate

C27H25F6N2PS — CID 127045141

IUPAC[3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc2c(-c3ccccc3)c3cc4ccc(=[N+](C)C)cc4cc3sc2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C27H25N2S.F6P/c1-28(2)21-11-10-19-15-24-25(16-20(19)14-21)30-26-17-22(29(3)4)12-13-23(26)27(24)18-8-6-5-7-9-18;1-7(2,3,4,5)6/h5-17H,1-4H3;/q+1;-1
InChIKeyORIBNFPRVIIOAI-UHFFFAOYSA-N
MW554.54 g/mol
LogP9.35
Rot. Bonds2

About [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate

[3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate (PubChem CID 127045141) has the molecular formula C27H25F6N2PS and a molecular weight of 554.54 g/mol. Its IUPAC name is [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate.

Molecular Properties

Compound Name[3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate
PubChem CID127045141
Molecular FormulaC27H25F6N2PS
Molecular Weight554.54 g/mol
Exact Mass554.14
IUPAC Name[3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate
SMILESCN(C)c1ccc2c(-c3ccccc3)c3cc4ccc(=[N+](C)C)cc4cc3sc2c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C27H25N2S.F6P/c1-28(2)21-11-10-19-15-24-25(16-20(19)14-21)30-26-17-22(29(3)4)12-13-23(26)27(24)18-8-6-5-7-9-18;1-7(2,3,4,5)6/h5-17H,1-4H3;/q+1;-1
InChIKeyORIBNFPRVIIOAI-UHFFFAOYSA-N
XLogP9.35
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate?
The IUPAC name of [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate (CID 127045141) is [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate.
What is the SMILES notation for [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate?
The canonical SMILES for [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate is CN(C)c1ccc2c(-c3ccccc3)c3cc4ccc(=[N+](C)C)cc4cc3sc2c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate?
The InChIKey is ORIBNFPRVIIOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2S.F6P/c1-28(2)21-11-10-19-15-24-25(16-20(19)14-21)30-26-17-22(29(3)4)12-13-23(26)27(24)18-8-6-5-7-9-18;1-7(2,3,4,5)6/h5-17H,1-4H3;/q+1;-1.
What are the key properties of [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate?
[3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate has a molecular weight of 554.54 g/mol, XLogP of 9.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium hexafluorophosphate is sourced from PubChem (CID 127045141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).