Research chemical
CAS Number: 777881-99-9
![2,2'-[(6-phenylpyrimidine-2,4-diyl)dibenzene-4,1-diyl]bis(4-phenyl-1H-benzo[f]isoindole-1,3(2H)-dione) molecular structure, CAS 777881-99-9](/structure-images/777881-99-9.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
17018698
Exact Mass
850.258006
InChIKey
XPBZJJVOTXJDGI-UHFFFAOYSA-N
IUPAC Name
2-[4-[2-[4-(1,3-dioxo-4-phenylbenzo[f]isoindol-2-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-4-phenylbenzo[f]isoindole-1,3-dione
SMILES String
O=C1c2cc3ccccc3c(-c3ccccc3)c2C(=O)N1c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(N4C(=O)c5cc6ccccc6c(-c6ccccc6)c5C4=O)cc3)n2)cc1
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.
2,2'-[(6-phenylpyrimidine-2,4-diyl)dibenzene-4,1-diyl]bis(4-phenyl-1H-benzo[f]isoindole-1,3(2H)-dione) is identified by CAS 777881-99-9, with molecular formula C58H34N4O4, molecular weight 850.9, InChIKey XPBZJJVOTXJDGI-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
66
H-bond acceptors
8
H-bond donors
0
Rotatable bonds
7
Ring count
12
Aromatic rings
10
Topological polar surface area
100.54 Ų
Computed LogP
12.72
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
2,2'-[(6-phenylpyrimidine-2,4-diyl)dibenzene-4,1-diyl]bis(4-phenyl-1H-benzo[f]isoindole-1,3(2H)-dione) (CAS 777881-99-9) is maintained as a commercial cas reference with formula C58H34N4O4, molecular weight 850. 90 g/mol, PubChem CID 17018698.
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.