anthracene-9,10-dione;phthalic acid

C22H14O6 — CID 158904853

IUPACanthracene-9,10-dione;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C14H8O2.C8H6O4/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H;1-4H,(H,9,10)(H,11,12)
InChIKeyJFXLGSGHPOXADK-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.55
Rot. Bonds2

About anthracene-9,10-dione;phthalic acid

anthracene-9,10-dione;phthalic acid (PubChem CID 158904853) has the molecular formula C22H14O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is anthracene-9,10-dione;phthalic acid.

Molecular Properties

Compound Nameanthracene-9,10-dione;phthalic acid
PubChem CID158904853
Molecular FormulaC22H14O6
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC Nameanthracene-9,10-dione;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C14H8O2.C8H6O4/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H;1-4H,(H,9,10)(H,11,12)
InChIKeyJFXLGSGHPOXADK-UHFFFAOYSA-N
XLogP3.55
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dilithium;hydride;phthalic acid
CID 173011412
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
anthracene-9,10-dione;carbamic acid
CID 70556478
anthracene-9,10-dione;carbonochloridic acid
CID 88712965
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
barium(2+);hydride;phthalic acid
CID 173000011

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;phthalic acid?
The IUPAC name of anthracene-9,10-dione;phthalic acid (CID 158904853) is anthracene-9,10-dione;phthalic acid.
What is the SMILES notation for anthracene-9,10-dione;phthalic acid?
The canonical SMILES for anthracene-9,10-dione;phthalic acid is O=C(O)c1ccccc1C(=O)O.O=C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of anthracene-9,10-dione;phthalic acid?
The InChIKey is JFXLGSGHPOXADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.C8H6O4/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H;1-4H,(H,9,10)(H,11,12).
What are the key properties of anthracene-9,10-dione;phthalic acid?
anthracene-9,10-dione;phthalic acid has a molecular weight of 374.35 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;phthalic acid is sourced from PubChem (CID 158904853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).