4,8-dibromobenzo[a]anthracene-7,12-dione

C18H8Br2O2 — CID 66959056

IUPAC4,8-dibromobenzo[a]anthracene-7,12-dione
SMILESO=C1c2ccc3c(Br)cccc3c2C(=O)c2cccc(Br)c21
InChIInChI=1S/C18H8Br2O2/c19-13-5-1-3-10-9(13)7-8-12-15(10)17(21)11-4-2-6-14(20)16(11)18(12)22/h1-8H
InChIKeyJSXHSLMWEPZTFC-UHFFFAOYSA-N
MW416.07 g/mol
LogP5.14
Rot. Bonds

About 4,8-dibromobenzo[a]anthracene-7,12-dione

4,8-dibromobenzo[a]anthracene-7,12-dione (PubChem CID 66959056) has the molecular formula C18H8Br2O2 and a molecular weight of 416.07 g/mol. Its IUPAC name is 4,8-dibromobenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name4,8-dibromobenzo[a]anthracene-7,12-dione
PubChem CID66959056
Molecular FormulaC18H8Br2O2
Molecular Weight416.07 g/mol
Exact Mass413.89
IUPAC Name4,8-dibromobenzo[a]anthracene-7,12-dione
SMILESO=C1c2ccc3c(Br)cccc3c2C(=O)c2cccc(Br)c21
InChIInChI=1S/C18H8Br2O2/c19-13-5-1-3-10-9(13)7-8-12-15(10)17(21)11-4-2-6-14(20)16(11)18(12)22/h1-8H
InChIKeyJSXHSLMWEPZTFC-UHFFFAOYSA-N
XLogP5.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.07
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,8-dibromobenzo[a]anthracene-7,12-dione?
The IUPAC name of 4,8-dibromobenzo[a]anthracene-7,12-dione (CID 66959056) is 4,8-dibromobenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 4,8-dibromobenzo[a]anthracene-7,12-dione?
The canonical SMILES for 4,8-dibromobenzo[a]anthracene-7,12-dione is O=C1c2ccc3c(Br)cccc3c2C(=O)c2cccc(Br)c21.
What is the InChIKey of 4,8-dibromobenzo[a]anthracene-7,12-dione?
The InChIKey is JSXHSLMWEPZTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Br2O2/c19-13-5-1-3-10-9(13)7-8-12-15(10)17(21)11-4-2-6-14(20)16(11)18(12)22/h1-8H.
What are the key properties of 4,8-dibromobenzo[a]anthracene-7,12-dione?
4,8-dibromobenzo[a]anthracene-7,12-dione has a molecular weight of 416.07 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dibromobenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 66959056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).