Research chemical
CAS Number: 331861-94-0
![5,12-Dibromo-2,9-bis(2,6-diisopropylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone molecular structure, CAS 331861-94-0](/structure-images/331861-94-0.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
11285964
Exact Mass
868.13343
InChIKey
BUWSRJYGDPTMIY-UHFFFAOYSA-N
IUPAC Name
11,22-dibromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILES String
CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(Br)cc5c6c(ccc(c7c(Br)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
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.
5,12-Dibromo-2,9-bis(2,6-diisopropylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone is identified by CAS 331861-94-0, with molecular formula C48H40Br2N2O4, molecular weight 868.6, InChIKey BUWSRJYGDPTMIY-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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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
56
H-bond acceptors
6
H-bond donors
0
Rotatable bonds
6
Ring count
9
Aromatic rings
7
Topological polar surface area
74.76 Ų
Computed LogP
13.36
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
5,12-Dibromo-2,9-bis(2,6-diisopropylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone (CAS 331861-94-0) is maintained as a commercial cas reference with formula C48H40Br2N2O4, molecular weight 868. 60 g/mol, PubChem CID 11285964.
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.