Research chemical
CAS Number: 2221950-84-9
![9-butoxy-3-[(1E)-3-[(1E)-3-[(1E)-3-[(3Z)-9-butoxy-2-butyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-3-ylidene]prop-1-en-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-en-1-yl]-2-butyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide molecular structure, CAS 2221950-84-9](/structure-images/2221950-84-9.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
46783976
Exact Mass
834.491872
InChIKey
VZWMKYVRHXTKOP-UHFFFAOYSA-N
IUPAC Name
(2Z)-6-butoxy-2-[(E)-3-[(3E)-3-[(E)-3-(6-butoxy-1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-1-butylbenzo[cd]indole tetrafluoroborate
SMILES String
CCCCOc1ccc2c3c(cccc13)C(/C=C/C=C1/C=C(/C=C/C=c3/c4cccc5c(OCCCC)ccc(c54)n3CCCC)CC(C)(C)C1)=[N+]2CCCC.F[B-](F)(F)F
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.
9-butoxy-3-[(1E)-3-[(1E)-3-[(1E)-3-[(3Z)-9-butoxy-2-butyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-3-ylidene]prop-1-en-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-en-1-yl]-2-butyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide is identified by CAS 2221950-84-9, with molecular formula C52H63BF4N2O2, molecular weight 834.9, InChIKey VZWMKYVRHXTKOP-UHFFFAOYSA-N.
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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
61
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
18
Ring count
7
Aromatic rings
5
Topological polar surface area
26.4 Ų
Computed LogP
14.64
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
Yes
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
9-butoxy-3-[(1E)-3-[(1E)-3-[(1E)-3-[(3Z)-9-butoxy-2-butyl-2-azatricyclo[6. 3. 1. 0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-3-ylidene]prop-1-en-1-yl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-en-1-yl]-2-butyl-2-azatricyclo[6. 3. 1.
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, boronic-acid-related structure.
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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Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.