Research chemical
CAS Number: 1561902-73-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
73602840
Exact Mass
596.284614
InChIKey
POQWZGBUVXRKIR-UHFFFAOYSA-N
IUPAC Name
5-[1-[3-(azacyclotridec-1-yl)propyl]-4-(3,4-dihydroxy-5-nitrophenyl)pyrrol-3-yl]-3-nitrobenzene-1,2-diol
SMILES String
O=[N+]([O-])c1cc(-c2cn(CCCN3CCCCCCCCCCCC3)cc2-c2cc(O)c(O)c([N+](=O)[O-])c2)cc(O)c1O
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.
5,5'-(1-(3-(Azacyclotridecan-1-yl)propyl)-1H-pyrrole-3,4-diyl)bis(3-nitrobenzene-1,2-diol) is identified by CAS 1561902-73-5, with molecular formula C31H40N4O8, molecular weight 596.7, InChIKey POQWZGBUVXRKIR-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
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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
43
H-bond acceptors
12
H-bond donors
4
Rotatable bonds
8
Ring count
4
Aromatic rings
3
Topological polar surface area
175.37 Ų
Computed LogP
7.07
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
5,5'-(1-(3-(Azacyclotridecan-1-yl)propyl)-1H-pyrrole-3,4-diyl)bis(3-nitrobenzene-1,2-diol) (CAS 1561902-73-5) is maintained as a commercial cas reference with formula C31H40N4O8, molecular weight 596. 70 g/mol, PubChem CID 73602840.
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.