This entry presents Bromadiolone (C30H23BrO4; CAS 28772-56-7; PubChem CID 54680085) as a 3D-printable ball-and-stick model in which every atom carries its engraved element symbol (C, H, Br, O), so the model can be read without a colour key. Atomic coordinates come from the PubChem-computed 3D conformer (not an experimental crystal structure); coordinates and connectivity are unchanged.

Structure at a glance

• 58 atoms: 30 C, 23 H, 1 Br, 4 O

• 62 bonds: 37 single, 2 double, 23 aromatic

• Five 6-membered rings, with one pair of rings fused along a shared edge, four of them aromatic

• Functional groups: one phenolic hydroxyl group (Ar-OH), one hydroxyl group (-OH) and one C-Br bond

• Two stereocentres; configuration not defined in the source record (no R/S label) — IUPAC name 3-[3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl]-4-hydroxychromen-2-one

• Two hydrogen-bond donors and four acceptors (computed)

• Fraction of sp3-hybridised (tetrahedral) carbon atoms: 0.1 (computed)

Use in teaching

• Counting task: students tally the engraved symbols (30 C, 23 H, 1 Br, 4 O; 58 atoms) and rebuild the formula C30H23BrO4 from the model alone.

• Stereochemistry: locate the two stereocentres; the source record defines no configuration, so the printed conformer should not be read as a specific stereoisomer.

• Aromaticity: identify the four aromatic rings among the five rings and the 23 bonds recorded as aromatic.

File and printing

STL mesh of 799,148 triangles, a closed (watertight) single solid. Coordinates are in ångström and STL stores no unit, so scale the model deliberately in your slicer. Measured bounding box: 11.555 × 12.115 × 8.78 Å; at scale factor 10 (1 Å to 10 mm, file read in millimetres) the print measures about 115.5 × 121.2 × 87.8 mm. SHA-256: 6adf1de336b081316afca60b6632a1b6072ca211132af9e4c38830e37e92f595.

Validation

• InChIKey identical to the PubChem record (PubChem FTP SDF, file dated 2026-10-08): OWNRRUFOJXFKCU-UHFFFAOYSA-N

• Molecular formula and hydrogen-bond donor/acceptor counts identical to PubChem

• Stereocentres in PubChem: 0 defined, 2 undefined; both counts match this record

• Mesh: triangle count in the header equals the actual count; 0 edges not shared by exactly two triangles; 1 connected solid; SHA-256 equal to the published file

Source, licence and identifiers

Full record: molgod.org/molecule/28772-56-7 · Licence and provenance record: molgod.org/licenses/stl/28772-56-7 · Same file on Wikimedia Commons: File:Bromadiolone-3D-molecular-model-engraved-CAS-28772-56-7.stl

• MolGod ID: MG_740-729-373-14

• Wikidata: Q423091

• EC number: 249-205-9

• ChemSpider ID: 10606098

• InChIKey: OWNRRUFOJXFKCU-UHFFFAOYSA-N

• SMILES: C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)C3=CC=C(C=C3)Br)O)C4=C(C5=CC=CC=C5OC4=O)O

• Molar mass 527.4 g/mol (exact mass 526.07797)

Licence: CC BY-SA 4.0 (licence text). Required attribution: "Bromadiolone 3D model by MolGod.org — https://molgod.org/molecule/28772-56-7/ — CC BY-SA 4.0".