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4,9-Dihydro-4,4,9,9-tetrakis(4-hexylphenyl)-s-indaceno[1,2-b :5,6-b' ]dithiophene - >98%(HPLC), high purity , CAS No.1049034-67-4
Discover 4,9-Dihydro-4,4,9,9-tetrakis(4-hexylphenyl)-s-indaceno[1,2-b :5,6-b' ]dithiophene by Aladdin Scientific in >98%(HPLC) for only $192.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Specifications & Purity
≥98%(HPLC)
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Diarylheptanoids
Subclass
Linear diarylheptanoids
Intermediate Tree Nodes
Not available
Direct Parent
Linear diarylheptanoids
Alternative Parents
Benzene and substituted derivatives Thiophenes Heteroaromatic compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Linear 1,7-diphenylheptane skeleton - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
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.
Names and Identifiers
IUPAC Name
9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
INCHI
InChI=1S/C64H74S2/c1-5-9-13-17-21-47-25-33-51(34-26-47)63(52-35-27-48(28-36-52)22-18-14-10-6-2)57-41-43-65-61(57)55-46-60-56(45-59(55)63)62-58(42-44-66-62)64(60,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4/h25-46H,5-24H2,1-4H3
InChIKey
CBSVKHCIOFZDGM-UHFFFAOYSA-N
Smiles
CCCCCCC1=CC=C(C=C1)C2(C3=C(C4=CC5=C(C=C42)C6=C(C5(C7=CC=C(C=C7)CCCCCC)C8=CC=C(C=C8)CCCCCC)C=CS6)SC=C3)C9=CC=C(C=C9)CCCCCC
Isomeric SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=C(C4=CC5=C(C=C42)C6=C(C5(C7=CC=C(C=C7)CCCCCC)C8=CC=C(C=C8)CCCCCC)C=CS6)SC=C3)C9=CC=C(C=C9)CCCCCC
Reaxy-Rn
20688498
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20688498&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
907.400 g/mol
XLogP3
22.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
24
Exact Mass
906.523 Da
Monoisotopic Mass
906.523 Da
Topological Polar Surface Area
56.500 Ų
Heavy Atom Count
66
Formal Charge
0
Complexity
1200.000
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
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