1-hydroxyperylene-3,4,9,10-tetracarboxylic acid

C24H12O9 — CID 12714696

IUPAC1-hydroxyperylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)cc(O)c(c5ccc(C(=O)O)c1c25)c43
InChIInChI=1S/C24H12O9/c25-15-7-14(24(32)33)18-13(23(30)31)5-2-9-8-1-4-11(21(26)27)17-12(22(28)29)6-3-10(16(8)17)19(15)20(9)18/h1-7,25H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyFUBHUJLSHPTFRK-UHFFFAOYSA-N
MW444.35 g/mol
LogP4.24
Rot. Bonds4

About 1-hydroxyperylene-3,4,9,10-tetracarboxylic acid

1-hydroxyperylene-3,4,9,10-tetracarboxylic acid (PubChem CID 12714696) has the molecular formula C24H12O9 and a molecular weight of 444.35 g/mol. Its IUPAC name is 1-hydroxyperylene-3,4,9,10-tetracarboxylic acid.

Molecular Properties

Compound Name1-hydroxyperylene-3,4,9,10-tetracarboxylic acid
PubChem CID12714696
Molecular FormulaC24H12O9
Molecular Weight444.35 g/mol
Exact Mass444.05
IUPAC Name1-hydroxyperylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)cc(O)c(c5ccc(C(=O)O)c1c25)c43
InChIInChI=1S/C24H12O9/c25-15-7-14(24(32)33)18-13(23(30)31)5-2-9-8-1-4-11(21(26)27)17-12(22(28)29)6-3-10(16(8)17)19(15)20(9)18/h1-7,25H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyFUBHUJLSHPTFRK-UHFFFAOYSA-N
XLogP4.24
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid
CID 175260534
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
1,7-diethylperylene-3,4,9,10-tetracarboxylic acid
CID 54491259
tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate
CID 132598721
CID 175992554
CID 175992554
2,7-dihydroxynaphthalene-1,4,5,8-tetracarboxylic acid
CID 139950866
3,4-dicarbamoylperylene-1,10-dicarboxylic acid
CID 175502614
4,5,8-trihydroxynaphthalene-1-carboxylic acid
CID 139775362
7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid
CID 141032207
9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
CID 175255963
9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 87756017
carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid
CID 174755089

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyperylene-3,4,9,10-tetracarboxylic acid?
The IUPAC name of 1-hydroxyperylene-3,4,9,10-tetracarboxylic acid (CID 12714696) is 1-hydroxyperylene-3,4,9,10-tetracarboxylic acid.
What is the SMILES notation for 1-hydroxyperylene-3,4,9,10-tetracarboxylic acid?
The canonical SMILES for 1-hydroxyperylene-3,4,9,10-tetracarboxylic acid is O=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)cc(O)c(c5ccc(C(=O)O)c1c25)c43.
What is the InChIKey of 1-hydroxyperylene-3,4,9,10-tetracarboxylic acid?
The InChIKey is FUBHUJLSHPTFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O9/c25-15-7-14(24(32)33)18-13(23(30)31)5-2-9-8-1-4-11(21(26)27)17-12(22(28)29)6-3-10(16(8)17)19(15)20(9)18/h1-7,25H,(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 1-hydroxyperylene-3,4,9,10-tetracarboxylic acid?
1-hydroxyperylene-3,4,9,10-tetracarboxylic acid has a molecular weight of 444.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyperylene-3,4,9,10-tetracarboxylic acid is sourced from PubChem (CID 12714696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).