Research chemical
CAS Number: 2182601-71-2
![2-[5-[1-[6-[[3-(11,12-Didehydrodibenz[b,f]azocin-5(6H)-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1,3,3-trimethyl-3H-Indolium molecular structure, CAS 2182601-71-2](/structure-images/2182601-71-2.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
129627654
Exact Mass
741.416852
InChIKey
IWKWVRXEKCOQTG-UHFFFAOYSA-O
IUPAC Name
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide
SMILES String
C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
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-[5-[1-[6-[[3-(11,12-Didehydrodibenz[b,f]azocin-5(6H)-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1,3,3-trimethyl-3H-Indolium is identified by CAS 2182601-71-2, with molecular formula C50H53N4O2+, molecular weight 742, InChIKey IWKWVRXEKCOQTG-UHFFFAOYSA-O.
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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
1
Rotatable bonds
12
Ring count
7
Aromatic rings
4
Topological polar surface area
55.66 Ų
Computed LogP
9.5
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
00 g/mol, PubChem CID 129627654.
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.
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