Research chemical
CAS Number: 29133-39-9
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3109007
Exact Mass
700.191308
InChIKey
WBJFYAXVVHNETH-UHFFFAOYSA-N
IUPAC Name
3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
SMILES String
CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O)=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-]
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
5-phenyl-2-(2-((5-phenyl-3-(3-sulfopropyl)-2(3h)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfopropyl)benzoxazolium inner salt is identified by CAS 29133-39-9, with molecular formula C37H36N2O8S2, molecular weight 700.8, InChIKey WBJFYAXVVHNETH-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.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
49
H-bond acceptors
10
H-bond donors
1
Rotatable bonds
13
Ring count
6
Aromatic rings
5
Topological polar surface area
141.06 Ų
Computed LogP
6.8
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-phenyl-2-(2-((5-phenyl-3-(3-sulfopropyl)-2(3h)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfopropyl)benzoxazolium inner salt (CAS 29133-39-9) is maintained as a commercial cas reference with formula C37H36N2O8S2, molecular weight 700.
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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.