IR-1061 - Dye content 80% , CAS No.155614-01-0

CAS: 155614-01-0 Cat. No.: I478357 Molecular Weight: 749.13 EC Number: 633-885-2 PubChem CID: 71311491

GRADE & PURITY Dye content 80%

Synonyms

4-[(E)-2-{(3Z)-2-Chloro-3-[2-(2,6-diphenyl-4H-thiopyran-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl]-2,6-diphenylthiopyran-1-ium tetrafluoroborate | IR-1061, Dye content 80 % | IR-1061 | 4-[(E)-2-[(3Z)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)et

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-[(E)-2-{(3Z)-2-Chloro-3-[2-(2, 6-diphenyl-4H-thiopyran-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl]-2, 6-diphenylthiopyran-1-ium tetrafluoroborate | IR-1061, Dye content 80 % | IR-1061 | 4-[(E)-2-[(3Z)-2-chloro-3-[2-(2, 6-diphenylthiopyran-4-ylidene)et

Specifications & Purity

Dye content 80%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: [B-](F)(F)(F)F.C1CC(=C(C(=CC=C2C=C(SC(=C2)C3=CC=CC=C3)C4=CC=CC=C4)C1)Cl)C=CC5=CC(=[S+]C(=C5)C6=CC=CC=C6)C7=CC=CC=C7
• IUPAC Name: 4-[(E)-2-[(3Z)-2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium;tetrafluoroborate
• InChIKey: QRLZQHNDSCIJTI-UHFFFAOYSA-N
• INCHI: 1S/C44H34ClS2.BF4/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37;2-1(3,4)5/h1-12,14-21,24-31H,13,22-23H2;/q+1;-1
• Isomeric SMILES: [B-](F)(F)(F)F.C1CC(=C(/C(=C\C=C2C=C(SC(=C2)C3=CC=CC=C3)C4=CC=CC=C4)/C1)Cl)/C=C/C5=CC(=[S+]C(=C5)C6=CC=CC=C6)C7=CC=CC=C7
• WGK Germany: 3
• PubChem CID: 71311491
• Molecular Weight: 749.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiopyrans
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Thioenol ethers Vinyl chlorides Organic metalloid salts Chloroalkenes Organochlorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Thiopyran - Benzenoid - Heteroaromatic compound - Thioenolether - Organic metalloid salt - Chloroalkene - Vinyl chloride - Vinyl halide - Haloalkene - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiopyrans. These are compounds containing a six-member aliphatic heterocycle made up of one sulfur atom and five carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

References

1. Yan Du, Chunlei Shan, Yuchan You, Minjiang Chen, Luwen Zhu, Gaofeng Shu, Gang Han, Liming Wu, Jiansong Ji, Hong Yu, Yongzhong Du.  (2022)  NIR-II fluorescence imaging-guided hepatocellular carcinoma treatment via IR-1061-acridine and lenvatinib co-loaded thermal-sensitive micelles and anti-PD-1 combinational therapy.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.140437]