1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid

C18H5F5O9 — CID 23304018

IUPAC1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1c(F)c2c(c(F)c1C(=O)O)C(F)c1c(F)c(C(=O)O)c(C(=O)O)c(F)c1C2=O
InChIInChI=1S/C18H5F5O9/c19-9-1-3(12(22)7(17(29)30)5(10(1)20)15(25)26)14(24)4-2(9)11(21)6(16(27)28)8(13(4)23)18(31)32/h9H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyWBVJGNSBIKJWGV-UHFFFAOYSA-N
MW460.22 g/mol
LogP2.64
Rot. Bonds4

About 1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid

1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid (PubChem CID 23304018) has the molecular formula C18H5F5O9 and a molecular weight of 460.22 g/mol. Its IUPAC name is 1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid.

Molecular Properties

Compound Name1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid
PubChem CID23304018
Molecular FormulaC18H5F5O9
Molecular Weight460.22 g/mol
Exact Mass459.99
IUPAC Name1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1c(F)c2c(c(F)c1C(=O)O)C(F)c1c(F)c(C(=O)O)c(C(=O)O)c(F)c1C2=O
InChIInChI=1S/C18H5F5O9/c19-9-1-3(12(22)7(17(29)30)5(10(1)20)15(25)26)14(24)4-2(9)11(21)6(16(27)28)8(13(4)23)18(31)32/h9H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyWBVJGNSBIKJWGV-UHFFFAOYSA-N
XLogP2.64
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.22
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid?
The IUPAC name of 1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid (CID 23304018) is 1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid.
What is the SMILES notation for 1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid?
The canonical SMILES for 1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid is O=C(O)c1c(F)c2c(c(F)c1C(=O)O)C(F)c1c(F)c(C(=O)O)c(C(=O)O)c(F)c1C2=O.
What is the InChIKey of 1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid?
The InChIKey is WBVJGNSBIKJWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H5F5O9/c19-9-1-3(12(22)7(17(29)30)5(10(1)20)15(25)26)14(24)4-2(9)11(21)6(16(27)28)8(13(4)23)18(31)32/h9H,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid?
1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid has a molecular weight of 460.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8,9-pentafluoro-10-oxo-9H-anthracene-2,3,6,7-tetracarboxylic acid is sourced from PubChem (CID 23304018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).