Research chemical
CAS Number: 1458041-70-7
![4,8-Bis[5-[3-(trifluoromethoxy)phenyl]-2-thienyl]-6,6-didehydro-2H-2-thia-6-thia(IV)-1,3,5,7-tetraaza-s-indacene molecular structure, CAS 1458041-70-7](/structure-images/1458041-70-7.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
117937329
Exact Mass
677.974729
InChIKey
WUURBTSRNGWCAP-UHFFFAOYSA-N
IUPAC Name
2,8-bis[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILES String
FC(F)(F)Oc1cccc(-c2ccc(-c3c4c(c(-c5ccc(-c6cccc(OC(F)(F)F)c6)s5)c5nsnc35)N=S=N4)s2)c1
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.
4,8-Bis[5-[3-(trifluoromethoxy)phenyl]-2-thienyl]-6,6-didehydro-2H-2-thia-6-thia(IV)-1,3,5,7-tetraaza-s-indacene is identified by CAS 1458041-70-7, with molecular formula C28H12F6N4O2S4, molecular weight 678.7, InChIKey WUURBTSRNGWCAP-UHFFFAOYSA-N.
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
44
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
6
Ring count
7
Aromatic rings
6
Topological polar surface area
68.96 Ų
Computed LogP
11.01
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
4,8-Bis[5-[3-(trifluoromethoxy)phenyl]-2-thienyl]-6,6-didehydro-2H-2-thia-6-thia(IV)-1,3,5,7-tetraaza-s-indacene (CAS 1458041-70-7) is maintained as a commercial cas reference with formula C28H12F6N4O2S4, molecular weight 678. 70 g/mol, PubChem CID 117937329.
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.