2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole

C28H14N4O4 — CID 90336805

IUPAC2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole
SMILESc1coc(-c2cc(-c3ncco3)c3ccc4c(-c5ncco5)cc(-c5ncco5)c5ccc2c3c54)n1
InChIInChI=1S/C28H14N4O4/c1-2-16-20(26-30-6-10-34-26)14-22(28-32-8-12-36-28)18-4-3-17-21(27-31-7-11-35-27)13-19(25-29-5-9-33-25)15(1)23(17)24(16)18/h1-14H
InChIKeyHHJZDYFAIPHZTH-UHFFFAOYSA-N
MW470.44 g/mol
LogP7.20
Rot. Bonds4

About 2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole

2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole (PubChem CID 90336805) has the molecular formula C28H14N4O4 and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole
PubChem CID90336805
Molecular FormulaC28H14N4O4
Molecular Weight470.44 g/mol
Exact Mass470.10
IUPAC Name2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole
SMILESc1coc(-c2cc(-c3ncco3)c3ccc4c(-c5ncco5)cc(-c5ncco5)c5ccc2c3c54)n1
InChIInChI=1S/C28H14N4O4/c1-2-16-20(26-30-6-10-34-26)14-22(28-32-8-12-36-28)18-4-3-17-21(27-31-7-11-35-27)13-19(25-29-5-9-33-25)15(1)23(17)24(16)18/h1-14H
InChIKeyHHJZDYFAIPHZTH-UHFFFAOYSA-N
XLogP7.20
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole?
The IUPAC name of 2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole (CID 90336805) is 2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole.
What is the SMILES notation for 2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole?
The canonical SMILES for 2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole is c1coc(-c2cc(-c3ncco3)c3ccc4c(-c5ncco5)cc(-c5ncco5)c5ccc2c3c54)n1.
What is the InChIKey of 2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole?
The InChIKey is HHJZDYFAIPHZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N4O4/c1-2-16-20(26-30-6-10-34-26)14-22(28-32-8-12-36-28)18-4-3-17-21(27-31-7-11-35-27)13-19(25-29-5-9-33-25)15(1)23(17)24(16)18/h1-14H.
What are the key properties of 2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole?
2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole has a molecular weight of 470.44 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6,8-tris(1,3-oxazol-2-yl)pyren-1-yl]-1,3-oxazole is sourced from PubChem (CID 90336805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).