Research chemical
CAS Number: 2304444-49-1
![2,2'-[[12,13-Bis(2-ethylhexyl)-12,13-dihydro-3,9-diundecylbisthieno[2'',3'':4',5']thieno[2',3':4,5]pyrrolo[3,2-e:2',3'-g][2,1,3]benzothiadiazole-2,10-diyl]bis[methylidyne(5,6-difluoro-3-oxo-1H-indene-2,1(3H)-diylidene)]]bis[propanedinitrile] molecular structure, CAS 2304444-49-1](/structure-images/2304444-49-1.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
146037665
Exact Mass
1450.541343
InChIKey
XJRVXAOYOOOQLU-LAGONYLDSA-N
IUPAC Name
2-[(2Z)-2-[[23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILES String
CCCCCCCCCCCc1c(/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21
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.
2,2'-[[12,13-Bis(2-ethylhexyl)-12,13-dihydro-3,9-diundecylbisthieno[2'',3'':4',5']thieno[2',3':4,5]pyrrolo[3,2-e:2',3'-g][2,1,3]benzothiadiazole-2,10-diyl]bis[methylidyne(5,6-difluoro-3-oxo-1H-indene-2,1(3H)-diylidene)]]bis[propanedinitrile] is identified by CAS 2304444-49-1, with molecular formula C82H86F4N8O2S5, molecular weight 1451.9, InChIKey XJRVXAOYOOOQLU-LAGONYLDSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Ordering
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No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
101
H-bond acceptors
10
H-bond donors
0
Rotatable bonds
34
Ring count
12
Aromatic rings
10
Topological polar surface area
164.94 Ų
Computed LogP
25.76
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
90 g/mol, PubChem CID 146037665.
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.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.