Research chemical
CAS Number: 78472-95-4
Product details
For laboratory research and professional procurement workflows.
PubChem CID
54202
Exact Mass
681.9988
InChIKey
IISCFYNLVBFYID-UHFFFAOYSA-L
IUPAC Name
dipotassium;4-[3-(4-carboxylato-3-nitrophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]-2-nitrobenzoate
SMILES String
COC1=C(C=C(C=C1)C=C2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)[O-])[N+](=O)[O-])C4=CC(=C(C=C4)C(=O)[O-])[N+](=O)[O-])OC.[K+].[K+]
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
benzoic acid, 4,4'-(5-(3,4-dimethoxybenzylidene)-2,4,6-trioxohexahydropyrimidin-1,3-diyl)bis(2-nitro-, dipotassium salt is identified by CAS 78472-95-4, with molecular formula C27H16K2N4O13, molecular weight 682.6, InChIKey IISCFYNLVBFYID-UHFFFAOYSA-L.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
46
H-bond acceptors
17
H-bond donors
0
Rotatable bonds
9
Ring count
4
Aromatic rings
3
Topological polar surface area
242.69 Ų
Computed LogP
-5.16
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
benzoic acid, 4,4'-(5-(3,4-dimethoxybenzylidene)-2,4,6-trioxohexahydropyrimidin-1,3-diyl)bis(2-nitro-, dipotassium salt (CAS 78472-95-4) is maintained as a commercial cas reference with formula C27H16K2N4O13, molecular weight 682. 60 g/mol, PubChem CID 54202.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.