ADT - sublimed grade , CAS No.144413-58-1

CAS: 144413-58-1 Cat. No.: A432102 Formula: C18H10S2 EC Number: 694-460-5

GRADE & PURITY Sublimed grade

Synonyms

6,16-dithiapentacyclo[11.7.0.0^{3,11.0^{5,9.0^{15,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene | ADT, sublimed, 97% | Anthra[2,3-b:6,7-b']bisthiophene | Anthra[2,3-b:6,7-b inverted exclamation mark ]dithiophene | MFCD20257134 | DTXSID60571206 | ADT, Aldrich

Storage

Room temperature

Overview

Other Notes

Please note that Aladdin provides this product to early discovery researchers as part of a collection of unique chemicals. Aladdin does not collect analytical data for this product. Buyer assumes responsibility to confirm product identity and/or purity. All sales are final. NOTWITHSTANDING ANY CONTRARY PROVISION CONTAINED IN Aladdin′S STANDARD TERMS AND CONDITIONS OF SALE OR AN AGREEMENT BETWEEN Aladdin AND BUYER, Aladdin SELLS THIS PRODUCT "AS-IS" AND MAKES NO REPRESENTATION OR WARRANTY WHATSOEVER WITH RESPECT TO THIS PRODUCT, INCLUDING ANY (A) WARRANTY OF MERCHANTABILITY; (B) WARRANTY OF FITNESS FOR A PARTICULAR PURPOSE; OR (C) WARRANTY AGAINST INFRINGEMENT OF INTELLECTUAL PROPERTY RIGHTS OF A THIRD PARTY; WHETHER ARISING BY LAW, COURSE OF DEALING, COURSE OF PERFORMANCE, USAGE OF TRADE OR OTHERWISE.

Specifications

Synonyms

6,16-dithiapentacyclo[11.7.0.0^{3,11.0^{5,9.0^{15,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene | ADT, sublimed, 97% | Anthra[2,3-b:6,7-b']bisthiophene | Anthra[2,3-b:6,7-b inverted exclamation mark ]dithiophene | MFCD20257134 | DTXSID60571206 | ADT, Aldrich

Specifications & Purity

sublimed grade

Storage

Room temperature

Grade

Sublimed grade

Names and Identifiers

• Canonical Smiles: C1=CSC2=CC3=CC4=C(C=C3C=C21)C=C5C(=C4)C=CS5
• IUPAC Name: 6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
• InChIKey: DAMUWSYTQPWFIY-UHFFFAOYSA-N
• INCHI: 1S/C18H10S2/c1-3-19-17-9-15-8-14-6-12-2-4-20-18(12)10-16(14)7-13(15)5-11(1)17/h1-10H
• Isomeric SMILES: C1=CSC2=CC3=CC4=C(C=C3C=C21)C=C5C(=C4)C=CS5
• Reaxy-Rn: 7876921
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7876921&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Naphthothiophenes 1-benzothiophenes Thiophenes Heteroaromatic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Naphthothiophene - 1-benzothiophene - Benzothiophene - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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

Chemical and Physical Properties

• Molecular Weight: 290.400 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 290.022 Da
• Monoisotopic Mass: 290.022 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 346.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What does sublimed grade mean?

sublimed grade indicates that the material has been processed and tested for specialty industrial processing. Specifications focus on the impurities that affect performance in that application — for example, metal content for electronics, particle size for batteries, refractive index for optics, or moisture content for moisture-sensitive processes.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 144413-58-1, the molecular formula is C18H10S2. InChIKey DAMUWSYTQPWFIY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.