Research chemical
CAS Number: 1558000-75-1
![3-(4-carboxybenzyl)-2-((Z)-2-((E)-3-((Z)-2-(3-(4-carboxybenzyl)-1,1-dimethyl-1H-benzo[e]indol-2(3H)-ylidene)ethylidene)-2-chlorocyclohex-1-en-1-yl)vinyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide molecular structure, CAS 1558000-75-1](/structure-images/1558000-75-1.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
76902390
Exact Mass
902.2486
InChIKey
BAUXJOQQUWDIAO-UHFFFAOYSA-N
IUPAC Name
4-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide
SMILES String
CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(Cc4ccc(C(=O)O)cc4)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](Cc2ccc(C(=O)O)cc2)c2ccc3ccccc3c21.[Br-]
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.
3-(4-carboxybenzyl)-2-((Z)-2-((E)-3-((Z)-2-(3-(4-carboxybenzyl)-1,1-dimethyl-1H-benzo[e]indol-2(3H)-ylidene)ethylidene)-2-chlorocyclohex-1-en-1-yl)vinyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide is identified by CAS 1558000-75-1, with molecular formula C54H48BrClN2O4, molecular weight 904.3, InChIKey BAUXJOQQUWDIAO-UHFFFAOYSA-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
62
H-bond acceptors
6
H-bond donors
2
Rotatable bonds
9
Ring count
9
Aromatic rings
6
Topological polar surface area
80.85 Ų
Computed LogP
10.01
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
30 g/mol, PubChem CID 76902390.
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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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.