1-acridin-1-ylsulfanylacridine

C26H16N2S — CID 141380741

IUPAC1-acridin-1-ylsulfanylacridine
SMILESc1ccc2nc3cccc(Sc4cccc5nc6ccccc6cc45)c3cc2c1
InChIInChI=1S/C26H16N2S/c1-3-9-21-17(7-1)15-19-23(27-21)11-5-13-25(19)29-26-14-6-12-24-20(26)16-18-8-2-4-10-22(18)28-24/h1-16H
InChIKeyQRVWCLPTAZJESO-UHFFFAOYSA-N
MW388.50 g/mol
LogP7.24
Rot. Bonds2

About 1-acridin-1-ylsulfanylacridine

1-acridin-1-ylsulfanylacridine (PubChem CID 141380741) has the molecular formula C26H16N2S and a molecular weight of 388.50 g/mol. Its IUPAC name is 1-acridin-1-ylsulfanylacridine.

Molecular Properties

Compound Name1-acridin-1-ylsulfanylacridine
PubChem CID141380741
Molecular FormulaC26H16N2S
Molecular Weight388.50 g/mol
Exact Mass388.10
IUPAC Name1-acridin-1-ylsulfanylacridine
SMILESc1ccc2nc3cccc(Sc4cccc5nc6ccccc6cc45)c3cc2c1
InChIInChI=1S/C26H16N2S/c1-3-9-21-17(7-1)15-19-23(27-21)11-5-13-25(19)29-26-14-6-12-24-20(26)16-18-8-2-4-10-22(18)28-24/h1-16H
InChIKeyQRVWCLPTAZJESO-UHFFFAOYSA-N
XLogP7.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acridin-1-ylsulfanylacridine?
The IUPAC name of 1-acridin-1-ylsulfanylacridine (CID 141380741) is 1-acridin-1-ylsulfanylacridine.
What is the SMILES notation for 1-acridin-1-ylsulfanylacridine?
The canonical SMILES for 1-acridin-1-ylsulfanylacridine is c1ccc2nc3cccc(Sc4cccc5nc6ccccc6cc45)c3cc2c1.
What is the InChIKey of 1-acridin-1-ylsulfanylacridine?
The InChIKey is QRVWCLPTAZJESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2S/c1-3-9-21-17(7-1)15-19-23(27-21)11-5-13-25(19)29-26-14-6-12-24-20(26)16-18-8-2-4-10-22(18)28-24/h1-16H.
What are the key properties of 1-acridin-1-ylsulfanylacridine?
1-acridin-1-ylsulfanylacridine has a molecular weight of 388.50 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acridin-1-ylsulfanylacridine is sourced from PubChem (CID 141380741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).