4,7-Bis(5-trimethylstannyl-2-thienyl)-2,1,3-benzothiadiazole - ≥95% , CAS No.1025451-57-3

CAS: 1025451-57-3 Cat. No.: B153031 Molecular Weight: 626.03 EC Number: 807-968-0

GRADE & PURITY ≥95%

Synonyms

B4453 | A906021 | 1025451-57-3 | INHYKPMJJAWZKY-UHFFFAOYSA-N | SCHEMBL1198606 | trimethyl-[5-[4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane | 4,7-bis(5-(trimethylstannyl)thiophen-2-yl)benzo[c][1,2,5]thiadiazole | 4,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

B4453 | A906021 | 1025451-57-3 | INHYKPMJJAWZKY-UHFFFAOYSA-N | SCHEMBL1198606 | trimethyl-[5-[4-(5-trimethylstannylthiophen-2-yl)-2, 1, 3-benzothiadiazol-7-yl]thiophen-2-yl]stannane | 4, 7-bis(5-(trimethylstannyl)thiophen-2-yl)benzo[c][1, 2, 5]thiadiazole | 4,

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504771661
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771661
• Canonical Smiles: C[Sn](C)(C)C1=CC=C(S1)C2=CC=C(C3=NSN=C23)C4=CC=C(S4)[Sn](C)(C)C
• IUPAC Name: trimethyl-[5-[4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane
• InChIKey: INHYKPMJJAWZKY-UHFFFAOYSA-N
• INCHI: 1S/C14H6N2S3.6CH3.2Sn/c1-3-11(17-7-1)9-5-6-10(12-4-2-8-18-12)14-13(9)15-19-16-14;;;;;;;;/h1-6H;6*1H3
• Isomeric SMILES: C[Sn](C)(C)C1=CC=C(S1)C2=CC=C(C3=NSN=C23)C4=CC=C(S4)[Sn](C)(C)C
• UN Number: UN3146
• Packing Group: I
• Molecular Weight: 626.03
• Reaxy-Rn: 23165608
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23165608&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazoles
• Alternative Parents: 2,5-disubstituted thiophenes Metal aryls Benzenoids Thiadiazoles Heteroaromatic compounds Trialkyltins Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,1,3-benzothiadiazole - 2,5-disubstituted thiophene - Metal aryl - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Thiophene - Trialkyltin - Azacycle - Organic nitrogen compound - Organotin compound - Organonitrogen compound - Organometallic compound - Organic post-transition metal moeity - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiadiazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a thiadiazole ring. Thiadiazole is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen 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

Chemical and Physical Properties

• Molecular Weight: 626.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 625.914 Da
• Monoisotopic Mass: 627.915 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 490.000
• 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

XLogP3