perylene-1,2-dicarboxylate

C22H10O4-2 — CID 22639636

IUPACperylene-1,2-dicarboxylate
SMILESO=C([O-])c1cc2cccc3c4cccc5cccc(c(c1C(=O)[O-])c23)c54
InChIInChI=1S/C22H12O4/c23-21(24)16-10-12-6-3-8-14-13-7-1-4-11-5-2-9-15(17(11)13)19(18(12)14)20(16)22(25)26/h1-10H,(H,23,24)(H,25,26)/p-2
InChIKeyKIZSMODMWVZSNT-UHFFFAOYSA-L
MW338.32 g/mol
LogP2.46
Rot. Bonds2

About perylene-1,2-dicarboxylate

perylene-1,2-dicarboxylate (PubChem CID 22639636) has the molecular formula C22H10O4-2 and a molecular weight of 338.32 g/mol. Its IUPAC name is perylene-1,2-dicarboxylate.

Molecular Properties

Compound Nameperylene-1,2-dicarboxylate
PubChem CID22639636
Molecular FormulaC22H10O4-2
Molecular Weight338.32 g/mol
Exact Mass338.06
IUPAC Nameperylene-1,2-dicarboxylate
SMILESO=C([O-])c1cc2cccc3c4cccc5cccc(c(c1C(=O)[O-])c23)c54
InChIInChI=1S/C22H12O4/c23-21(24)16-10-12-6-3-8-14-13-7-1-4-11-5-2-9-15(17(11)13)19(18(12)14)20(16)22(25)26/h1-10H,(H,23,24)(H,25,26)/p-2
InChIKeyKIZSMODMWVZSNT-UHFFFAOYSA-L
XLogP2.46
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
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-(hydrazinecarbonyl)perylene-2-carboxylic acid
CID 87405110
perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid
CID 162083064
heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene-5,6,16,19-tetracarboxylic acid
CID 159720700
pyrene-4-carbonyl chloride
CID 71349063
acetic acid;perylene
CID 175230474
calcium naphthalene-2,3-dicarboxylate
CID 101297436
carbamic acid;perylene
CID 22363514
bis(iron(3+));tris(naphthalene-1,2-dicarboxylate)
CID 67068173
ethane;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 90911318
pentapotassium;naphthalene-1,2,3,6,7-pentacarboxylate
CID 101297530
2-perylen-1-ylacetic acid
CID 161167078
CID 175900805
CID 175900805

Frequently Asked Questions

What is the IUPAC name of perylene-1,2-dicarboxylate?
The IUPAC name of perylene-1,2-dicarboxylate (CID 22639636) is perylene-1,2-dicarboxylate.
What is the SMILES notation for perylene-1,2-dicarboxylate?
The canonical SMILES for perylene-1,2-dicarboxylate is O=C([O-])c1cc2cccc3c4cccc5cccc(c(c1C(=O)[O-])c23)c54.
What is the InChIKey of perylene-1,2-dicarboxylate?
The InChIKey is KIZSMODMWVZSNT-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H12O4/c23-21(24)16-10-12-6-3-8-14-13-7-1-4-11-5-2-9-15(17(11)13)19(18(12)14)20(16)22(25)26/h1-10H,(H,23,24)(H,25,26)/p-2.
What are the key properties of perylene-1,2-dicarboxylate?
perylene-1,2-dicarboxylate has a molecular weight of 338.32 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for perylene-1,2-dicarboxylate is sourced from PubChem (CID 22639636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).