Benzoic acid, 3,4-dibutoxy-, (3,4-dicyano-2,5-thiophenediyl)bis(2,1-ethynediyl-4,1-phenylene) ester
Basic information
- CAS
475560-97-5- Standard SMILES
CCCCOc1ccc(C(=O)Oc2ccc(C#Cc3sc(C#Cc4ccc(OC(=O)c5ccc(OCCCC)c(OCCCC)c5)cc4)c(C#N)c3C#N)cc2)cc1OCCCC- InChIKey
OLHNOSDKLLIGNH-UHFFFAOYSA-N- Molecular formula
- C52H50N2O8S
- Average molar mass
- 863 g/mol
- Monoisotopic mass
- 862.32878773
Names & identifiers
- Preferred name
- Benzoic acid, 3,4-dibutoxy-, (3,4-dicyano-2,5-thiophenediyl)bis(2,1-ethynediyl-4,1-phenylene) ester
- IUPAC
- [4-[2-[3,4-dicyano-5-[2-[4-(3,4-dibutoxybenzoyl)oxyphenyl]ethynyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dibutoxybenzoate
Names & synonyms
DTXSID801366714475560-97-5Benzoic acid, 3,4-dibutoxy-, (3,4-dicyano-2,5-thiophenediyl)bis(2,1-ethynediyl-4,1-phenylene) ester
Database identifiers
- CAS
475560-97-5- PubChem CID
- 5237019
- DTXSID
DTXSID801366714- Nikkaji
- J1.832.510A
Properties
Computed structural properties
- XLogP
- 12.9
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 26
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 1,520
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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