1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione

C26H18O2S2 — CID 142461028

IUPAC1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione
SMILESO=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(SC3C=CC=CC3)cccc21
InChIInChI=1S/C26H18O2S2/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-11,13-16,18H,12H2
InChIKeyYAYQQMFPTSSZHG-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.59
Rot. Bonds4

About 1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione

1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione (PubChem CID 142461028) has the molecular formula C26H18O2S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione
PubChem CID142461028
Molecular FormulaC26H18O2S2
Molecular Weight426.56 g/mol
Exact Mass426.07
IUPAC Name1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione
SMILESO=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(SC3C=CC=CC3)cccc21
InChIInChI=1S/C26H18O2S2/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-11,13-16,18H,12H2
InChIKeyYAYQQMFPTSSZHG-UHFFFAOYSA-N
XLogP6.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione?
The IUPAC name of 1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione (CID 142461028) is 1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione is O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(SC3C=CC=CC3)cccc21.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione?
The InChIKey is YAYQQMFPTSSZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O2S2/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-11,13-16,18H,12H2.
What are the key properties of 1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione?
1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione has a molecular weight of 426.56 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-ylsulfanyl-8-phenylsulfanylanthracene-9,10-dione is sourced from PubChem (CID 142461028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).