[10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium

C27H25N2S+ — CID 127044364

IUPAC[10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3)c3ccc4cc(=[N+](C)C)ccc4c3sc2c1
InChIInChI=1S/C27H25N2S/c1-28(2)20-11-14-22-19(16-20)10-13-24-26(18-8-6-5-7-9-18)23-15-12-21(29(3)4)17-25(23)30-27(22)24/h5-17H,1-4H3/q+1
InChIKeyDDRXNKVFBSKVFR-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.97
Rot. Bonds2

About [10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium

[10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium (PubChem CID 127044364) has the molecular formula C27H25N2S+ and a molecular weight of 409.58 g/mol. Its IUPAC name is [10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium
PubChem CID127044364
Molecular FormulaC27H25N2S+
Molecular Weight409.58 g/mol
Exact Mass409.17
IUPAC Name[10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3)c3ccc4cc(=[N+](C)C)ccc4c3sc2c1
InChIInChI=1S/C27H25N2S/c1-28(2)20-11-14-22-19(16-20)10-13-24-26(18-8-6-5-7-9-18)23-15-12-21(29(3)4)17-25(23)30-27(22)24/h5-17H,1-4H3/q+1
InChIKeyDDRXNKVFBSKVFR-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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium (CID 127044364) is [10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccccc3)c3ccc4cc(=[N+](C)C)ccc4c3sc2c1.
What is the InChIKey of [10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium?
The InChIKey is DDRXNKVFBSKVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2S/c1-28(2)20-11-14-22-19(16-20)10-13-24-26(18-8-6-5-7-9-18)23-15-12-21(29(3)4)17-25(23)30-27(22)24/h5-17H,1-4H3/q+1.
What are the key properties of [10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium?
[10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-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 [10-(dimethylamino)-7-phenylbenzo[c]thioxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 127044364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).