2,2a(2)-[(4,4,9,9-Tetrahexadecyl-4,9-dihydro-s-indaceno[1,2-b:5,6-ba(2)]dithiophene-2,7-diyl)bis[methylidyne(3-oxo-1H-indene-2,1(3H)-diylidene)]]bis[propanedinitrile]
Basic information
- CAS
2174981-41-8- Standard SMILES
CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2cc3c(cc2-c2sc(C=C4C(=O)c5ccccc5C4=C(C#N)C#N)cc21)C(CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)c1cc(C=C2C(=O)c4ccccc4C2=C(C#N)C#N)sc1-3- InChIKey
GIXIQPPQQTYDMB-UHFFFAOYSA-N- Molecular formula
- C106H146N4O2S2
- Average molar mass
- 1,572.4 g/mol
- Monoisotopic mass
- 1,571.08872226
Names & identifiers
- Preferred name
- 2,2a(2)-[(4,4,9,9-Tetrahexadecyl-4,9-dihydro-s-indaceno[1,2-b:5,6-ba(2)]dithiophene-2,7-diyl)bis[methylidyne(3-oxo-1H-indene-2,1(3H)-diylidene)]]bis[propanedinitrile]
- IUPAC
- 2-[2-[[15-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrahexadecyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
Names & synonyms
DTXSID6010996682,2a(2)-[(4,4,9,9-Tetrahexadecyl-4,9-dihydro-s-indaceno[1,2-b:5,6-ba(2)]dithiophene-2,7-diyl)bis[methylidyne(3-oxo-1H-indene-2,1(3H)-diylidene)]]bis[propanedinitrile]2174981-41-8
Database identifiers
- CAS
2174981-41-8- PubChem CID
- 165366288
- DTXSID
DTXSID601099668
Properties
Computed structural properties
- XLogP
- 41.5
- Topological polar surface area
- 186 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 62
- Heavy atoms
- 114
- Formal charge
- 0
- Complexity
- 2,820
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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