perylene-1,4,9,10-tetracarboxylic acid

C24H12O8 — CID 87368294

IUPACperylene-1,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5c(C(=O)O)ccc1c25)c43
InChIInChI=1S/C24H12O8/c25-21(26)12-4-1-9-10-2-6-15(23(29)30)20-16(24(31)32)8-5-13(18(10)20)19-14(22(27)28)7-3-11(12)17(9)19/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyRVNLIUXBNSMKDK-UHFFFAOYSA-N
MW428.35 g/mol
LogP4.53
Rot. Bonds4

About perylene-1,4,9,10-tetracarboxylic acid

perylene-1,4,9,10-tetracarboxylic acid (PubChem CID 87368294) has the molecular formula C24H12O8 and a molecular weight of 428.35 g/mol. Its IUPAC name is perylene-1,4,9,10-tetracarboxylic acid.

Molecular Properties

Compound Nameperylene-1,4,9,10-tetracarboxylic acid
PubChem CID87368294
Molecular FormulaC24H12O8
Molecular Weight428.35 g/mol
Exact Mass428.05
IUPAC Nameperylene-1,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5c(C(=O)O)ccc1c25)c43
InChIInChI=1S/C24H12O8/c25-21(26)12-4-1-9-10-2-6-15(23(29)30)20-16(24(31)32)8-5-13(18(10)20)19-14(22(27)28)7-3-11(12)17(9)19/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyRVNLIUXBNSMKDK-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

1-hydroxyperylene-3,4,9,10-tetracarboxylic acid
CID 12714696
CID 175992554
CID 175992554
3,4-dicarbamoylperylene-1,10-dicarboxylic acid
CID 175502614
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
9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 87756017
9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 87793298
4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid
CID 102479153
1,7-diethylperylene-3,4,9,10-tetracarboxylic acid
CID 54491259
naphthalene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160598160
7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid
CID 141032207
9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
CID 175255963
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879

Frequently Asked Questions

What is the IUPAC name of perylene-1,4,9,10-tetracarboxylic acid?
The IUPAC name of perylene-1,4,9,10-tetracarboxylic acid (CID 87368294) is perylene-1,4,9,10-tetracarboxylic acid.
What is the SMILES notation for perylene-1,4,9,10-tetracarboxylic acid?
The canonical SMILES for perylene-1,4,9,10-tetracarboxylic acid is O=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5c(C(=O)O)ccc1c25)c43.
What is the InChIKey of perylene-1,4,9,10-tetracarboxylic acid?
The InChIKey is RVNLIUXBNSMKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O8/c25-21(26)12-4-1-9-10-2-6-15(23(29)30)20-16(24(31)32)8-5-13(18(10)20)19-14(22(27)28)7-3-11(12)17(9)19/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of perylene-1,4,9,10-tetracarboxylic acid?
perylene-1,4,9,10-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-1,4,9,10-tetracarboxylic acid is sourced from PubChem (CID 87368294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).