1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione

C32H24O4 — CID 158117057

IUPAC1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
SMILESCc1cc2c(cc1C)C(=O)c1ccccc1C2=O.Cc1ccc(C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/2C16H12O2/c1-9-7-13-14(8-10(9)2)16(18)12-6-4-3-5-11(12)15(13)17;1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h2*3-8H,1-2H3
InChIKeyFRDHUZNCFBEESI-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.16
Rot. Bonds

About 1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione

1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione (PubChem CID 158117057) has the molecular formula C32H24O4 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
PubChem CID158117057
Molecular FormulaC32H24O4
Molecular Weight472.54 g/mol
Exact Mass472.17
IUPAC Name1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
SMILESCc1cc2c(cc1C)C(=O)c1ccccc1C2=O.Cc1ccc(C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/2C16H12O2/c1-9-7-13-14(8-10(9)2)16(18)12-6-4-3-5-11(12)15(13)17;1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h2*3-8H,1-2H3
InChIKeyFRDHUZNCFBEESI-UHFFFAOYSA-N
XLogP6.16
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.16
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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Related Compounds

Anthraquinone
CID 6780
9,10-Phenanthrenedione
CID 6763
Benzanthrone
CID 6697
2-Acetylnaphthalene
CID 7122
Miltirone
CID 160142
2-Ethylanthraquinone
CID 6772
2-Methylanthraquinone
CID 6773
2-tert-Butylanthraquinone
CID 66532
2-tert-Amylanthraquinone
CID 122909
Dibenzo(b,def)chrysene-7,14-dione
CID 31412
Benz(a)anthracene-7,12-dione
CID 17253
2-(4-Methyl-3-pentenyl)anthraquinone
CID 317256

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione?
The IUPAC name of 1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione (CID 158117057) is 1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione.
What is the SMILES notation for 1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione?
The canonical SMILES for 1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione is Cc1cc2c(cc1C)C(=O)c1ccccc1C2=O.Cc1ccc(C)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione?
The InChIKey is FRDHUZNCFBEESI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12O2/c1-9-7-13-14(8-10(9)2)16(18)12-6-4-3-5-11(12)15(13)17;1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h2*3-8H,1-2H3.
What are the key properties of 1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione?
1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione has a molecular weight of 472.54 g/mol, XLogP of 6.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione is sourced from PubChem (CID 158117057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).