perylene-2,3,5,9-tetracarboxylic acid

C24H12O8 — CID 175257946

IUPACperylene-2,3,5,9-tetracarboxylic acid
SMILESO=C(O)c1cc2c(C(=O)O)c(C(=O)O)cc3c4cccc5c(C(=O)O)ccc(c(c1)c23)c54
InChIInChI=1S/C24H12O8/c25-21(26)9-6-14-12-4-5-13(22(27)28)10-2-1-3-11(18(10)12)15-8-17(23(29)30)20(24(31)32)16(7-9)19(14)15/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeySTAPZELOGIQOAP-UHFFFAOYSA-N
MW428.35 g/mol
LogP4.53
Rot. Bonds4

About perylene-2,3,5,9-tetracarboxylic acid

perylene-2,3,5,9-tetracarboxylic acid (PubChem CID 175257946) has the molecular formula C24H12O8 and a molecular weight of 428.35 g/mol. Its IUPAC name is perylene-2,3,5,9-tetracarboxylic acid.

Molecular Properties

Compound Nameperylene-2,3,5,9-tetracarboxylic acid
PubChem CID175257946
Molecular FormulaC24H12O8
Molecular Weight428.35 g/mol
Exact Mass428.05
IUPAC Nameperylene-2,3,5,9-tetracarboxylic acid
SMILESO=C(O)c1cc2c(C(=O)O)c(C(=O)O)cc3c4cccc5c(C(=O)O)ccc(c(c1)c23)c54
InChIInChI=1S/C24H12O8/c25-21(26)9-6-14-12-4-5-13(22(27)28)10-2-1-3-11(18(10)12)15-8-17(23(29)30)20(24(31)32)16(7-9)19(14)15/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeySTAPZELOGIQOAP-UHFFFAOYSA-N
XLogP4.53
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 54.53
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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Related Compounds

3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid
CID 88509875
naphthalene-1,2,4,8-tetracarboxylic acid
CID 21270256
hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid
CID 87600866
benzene-1,2,3,4-tetracarboxylic acid;benzene-1,2,3,5-tetracarboxylic acid
CID 162258844
3,4-dicarbamoylperylene-1,10-dicarboxylic acid
CID 175502614
fluoranthene-3,8-dicarboxylic acid
CID 12521258
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
pyrene-1,2,6,7-tetracarboxylic acid
CID 19093279
benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid
CID 157108272
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
4,5-dichloronaphthalene-1-carboxylic acid
CID 56990997
naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757

Frequently Asked Questions

What is the IUPAC name of perylene-2,3,5,9-tetracarboxylic acid?
The IUPAC name of perylene-2,3,5,9-tetracarboxylic acid (CID 175257946) is perylene-2,3,5,9-tetracarboxylic acid.
What is the SMILES notation for perylene-2,3,5,9-tetracarboxylic acid?
The canonical SMILES for perylene-2,3,5,9-tetracarboxylic acid is O=C(O)c1cc2c(C(=O)O)c(C(=O)O)cc3c4cccc5c(C(=O)O)ccc(c(c1)c23)c54.
What is the InChIKey of perylene-2,3,5,9-tetracarboxylic acid?
The InChIKey is STAPZELOGIQOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O8/c25-21(26)9-6-14-12-4-5-13(22(27)28)10-2-1-3-11(18(10)12)15-8-17(23(29)30)20(24(31)32)16(7-9)19(14)15/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of perylene-2,3,5,9-tetracarboxylic acid?
perylene-2,3,5,9-tetracarboxylic acid has a molecular weight of 428.35 g/mol, XLogP of 4.53, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for perylene-2,3,5,9-tetracarboxylic acid is sourced from PubChem (CID 175257946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).