anthracene-9,10-diol;anthracene-9,10-dione

C28H18O4 — CID 88635748

IUPACanthracene-9,10-diol;anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2ccccc21.Oc1c2ccccc2c(O)c2ccccc12
InChIInChI=1S/C14H10O2.C14H8O2/c2*15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,15-16H;1-8H
InChIKeyCYSMWRUQLGRKBZ-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.87
Rot. Bonds

About anthracene-9,10-diol;anthracene-9,10-dione

anthracene-9,10-diol;anthracene-9,10-dione (PubChem CID 88635748) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is anthracene-9,10-diol;anthracene-9,10-dione.

Molecular Properties

Compound Nameanthracene-9,10-diol;anthracene-9,10-dione
PubChem CID88635748
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Nameanthracene-9,10-diol;anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2ccccc21.Oc1c2ccccc2c(O)c2ccccc12
InChIInChI=1S/C14H10O2.C14H8O2/c2*15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,15-16H;1-8H
InChIKeyCYSMWRUQLGRKBZ-UHFFFAOYSA-N
XLogP5.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-diol;anthracene-9,10-dione?
The IUPAC name of anthracene-9,10-diol;anthracene-9,10-dione (CID 88635748) is anthracene-9,10-diol;anthracene-9,10-dione.
What is the SMILES notation for anthracene-9,10-diol;anthracene-9,10-dione?
The canonical SMILES for anthracene-9,10-diol;anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2ccccc21.Oc1c2ccccc2c(O)c2ccccc12.
What is the InChIKey of anthracene-9,10-diol;anthracene-9,10-dione?
The InChIKey is CYSMWRUQLGRKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.C14H8O2/c2*15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,15-16H;1-8H.
What are the key properties of anthracene-9,10-diol;anthracene-9,10-dione?
anthracene-9,10-diol;anthracene-9,10-dione has a molecular weight of 418.45 g/mol, XLogP of 5.87, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-diol;anthracene-9,10-dione is sourced from PubChem (CID 88635748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).