1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione

C26H18N2O2S2 — CID 11826555

IUPAC1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione
SMILESNc1ccccc1Sc1cccc2c1C(=O)c1cccc(Sc3ccccc3N)c1C2=O
InChIInChI=1S/C26H18N2O2S2/c27-17-9-1-3-11-19(17)31-21-13-5-7-15-23(21)25(29)16-8-6-14-22(24(16)26(15)30)32-20-12-4-2-10-18(20)28/h1-14H,27-28H2
InChIKeyGGEBJIYKBQUOIW-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.93
Rot. Bonds4

About 1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione

1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione (PubChem CID 11826555) has the molecular formula C26H18N2O2S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione
PubChem CID11826555
Molecular FormulaC26H18N2O2S2
Molecular Weight454.58 g/mol
Exact Mass454.08
IUPAC Name1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione
SMILESNc1ccccc1Sc1cccc2c1C(=O)c1cccc(Sc3ccccc3N)c1C2=O
InChIInChI=1S/C26H18N2O2S2/c27-17-9-1-3-11-19(17)31-21-13-5-7-15-23(21)25(29)16-8-6-14-22(24(16)26(15)30)32-20-12-4-2-10-18(20)28/h1-14H,27-28H2
InChIKeyGGEBJIYKBQUOIW-UHFFFAOYSA-N
XLogP5.93
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione?
The IUPAC name of 1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione (CID 11826555) is 1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione?
The canonical SMILES for 1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione is Nc1ccccc1Sc1cccc2c1C(=O)c1cccc(Sc3ccccc3N)c1C2=O.
What is the InChIKey of 1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione?
The InChIKey is GGEBJIYKBQUOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2S2/c27-17-9-1-3-11-19(17)31-21-13-5-7-15-23(21)25(29)16-8-6-14-22(24(16)26(15)30)32-20-12-4-2-10-18(20)28/h1-14H,27-28H2.
What are the key properties of 1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione?
1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione has a molecular weight of 454.58 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(2-aminophenyl)sulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 11826555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).