triethyl pyrene-1,2,3-tricarboxylate

C25H22O6 — CID 10093467

IUPACtriethyl pyrene-1,2,3-tricarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2ccc3cccc4ccc(c1C(=O)OCC)c2c34
InChIInChI=1S/C25H22O6/c1-4-29-23(26)20-16-12-10-14-8-7-9-15-11-13-17(19(16)18(14)15)21(24(27)30-5-2)22(20)25(28)31-6-3/h7-13H,4-6H2,1-3H3
InChIKeyAMELCIJGJNCPAM-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.11
Rot. Bonds6

About triethyl pyrene-1,2,3-tricarboxylate

triethyl pyrene-1,2,3-tricarboxylate (PubChem CID 10093467) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is triethyl pyrene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl pyrene-1,2,3-tricarboxylate
PubChem CID10093467
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Nametriethyl pyrene-1,2,3-tricarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2ccc3cccc4ccc(c1C(=O)OCC)c2c34
InChIInChI=1S/C25H22O6/c1-4-29-23(26)20-16-12-10-14-8-7-9-15-11-13-17(19(16)18(14)15)21(24(27)30-5-2)22(20)25(28)31-6-3/h7-13H,4-6H2,1-3H3
InChIKeyAMELCIJGJNCPAM-UHFFFAOYSA-N
XLogP5.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 triethyl pyrene-1,2,3-tricarboxylate?
The IUPAC name of triethyl pyrene-1,2,3-tricarboxylate (CID 10093467) is triethyl pyrene-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl pyrene-1,2,3-tricarboxylate?
The canonical SMILES for triethyl pyrene-1,2,3-tricarboxylate is CCOC(=O)c1c(C(=O)OCC)c2ccc3cccc4ccc(c1C(=O)OCC)c2c34.
What is the InChIKey of triethyl pyrene-1,2,3-tricarboxylate?
The InChIKey is AMELCIJGJNCPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O6/c1-4-29-23(26)20-16-12-10-14-8-7-9-15-11-13-17(19(16)18(14)15)21(24(27)30-5-2)22(20)25(28)31-6-3/h7-13H,4-6H2,1-3H3.
What are the key properties of triethyl pyrene-1,2,3-tricarboxylate?
triethyl pyrene-1,2,3-tricarboxylate has a molecular weight of 418.45 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl pyrene-1,2,3-tricarboxylate is sourced from PubChem (CID 10093467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).