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

C27H25N2S+ — CID 127044366

IUPAC[3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3)c3cc4ccc(=[N+](C)C)cc4cc3sc2c1
InChIInChI=1S/C27H25N2S/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/h5-17H,1-4H3/q+1
InChIKeyJJCKWLGAQAEDKM-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.97
Rot. Bonds2

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

[3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium (PubChem CID 127044366) has the molecular formula C27H25N2S+ and a molecular weight of 409.58 g/mol. Its IUPAC name is [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium
PubChem CID127044366
Molecular FormulaC27H25N2S+
Molecular Weight409.58 g/mol
Exact Mass409.17
IUPAC Name[3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3)c3cc4ccc(=[N+](C)C)cc4cc3sc2c1
InChIInChI=1S/C27H25N2S/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/h5-17H,1-4H3/q+1
InChIKeyJJCKWLGAQAEDKM-UHFFFAOYSA-N
XLogP5.97
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium (CID 127044366) is [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium.
What is the SMILES notation for [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium?
The canonical SMILES for [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccccc3)c3cc4ccc(=[N+](C)C)cc4cc3sc2c1.
What is the InChIKey of [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium?
The InChIKey is JJCKWLGAQAEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2S/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/h5-17H,1-4H3/q+1.
What are the key properties of [3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium?
[3-(dimethylamino)-12-phenylbenzo[b]thioxanthen-8-ylidene]-dimethylazanium has a molecular weight of 409.58 g/mol, XLogP of 5.97, 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 is sourced from PubChem (CID 127044366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).