potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride

C28H13KO8 — CID 175062872

IUPACpotassium;coronene-1,2,3,4-tetracarboxylic acid;hydride
SMILESO=C(O)c1c(C(=O)O)c2c(C(=O)O)c(C(=O)O)c3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.[H-].[K+]
InChIInChI=1S/C28H12O8.K.H/c29-25(30)19-12-7-5-10-3-1-9-2-4-11-6-8-13-18-16(11)14(9)15(10)17(12)21(18)22(23(19)27(33)34)24(28(35)36)20(13)26(31)32;;/h1-8H,(H,29,30)(H,31,32)(H,33,34)(H,35,36);;/q;+1;-1
InChIKeyXTBRFAIWIRJOOM-UHFFFAOYSA-N
MW516.50 g/mol
LogP2.83
Rot. Bonds4

About potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride

potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride (PubChem CID 175062872) has the molecular formula C28H13KO8 and a molecular weight of 516.50 g/mol. Its IUPAC name is potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride.

Molecular Properties

Compound Namepotassium;coronene-1,2,3,4-tetracarboxylic acid;hydride
PubChem CID175062872
Molecular FormulaC28H13KO8
Molecular Weight516.50 g/mol
Exact Mass516.02
IUPAC Namepotassium;coronene-1,2,3,4-tetracarboxylic acid;hydride
SMILESO=C(O)c1c(C(=O)O)c2c(C(=O)O)c(C(=O)O)c3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.[H-].[K+]
InChIInChI=1S/C28H12O8.K.H/c29-25(30)19-12-7-5-10-3-1-9-2-4-11-6-8-13-18-16(11)14(9)15(10)17(12)21(18)22(23(19)27(33)34)24(28(35)36)20(13)26(31)32;;/h1-8H,(H,29,30)(H,31,32)(H,33,34)(H,35,36);;/q;+1;-1
InChIKeyXTBRFAIWIRJOOM-UHFFFAOYSA-N
XLogP2.83
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride?
The IUPAC name of potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride (CID 175062872) is potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride.
What is the SMILES notation for potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride?
The canonical SMILES for potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride is O=C(O)c1c(C(=O)O)c2c(C(=O)O)c(C(=O)O)c3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.[H-].[K+].
What is the InChIKey of potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride?
The InChIKey is XTBRFAIWIRJOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12O8.K.H/c29-25(30)19-12-7-5-10-3-1-9-2-4-11-6-8-13-18-16(11)14(9)15(10)17(12)21(18)22(23(19)27(33)34)24(28(35)36)20(13)26(31)32;;/h1-8H,(H,29,30)(H,31,32)(H,33,34)(H,35,36);;/q;+1;-1.
What are the key properties of potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride?
potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride has a molecular weight of 516.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride is sourced from PubChem (CID 175062872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).