5,6,12,13-Tetrachloro-2,9-dioctylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
Basic information
- CAS
95689-65-9- Standard SMILES
CCCCCCCCN1C(=O)c2cc(Cl)c3c4c(Cl)cc5c6c(cc(Cl)c(c7c(Cl)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O- InChIKey
RPHUSZHZKRLRHZ-UHFFFAOYSA-N- Molecular formula
- C40H38Cl4N2O4
- Average molar mass
- 752.5 g/mol
- Monoisotopic mass
- 750.158568
Names & identifiers
- Preferred name
- 5,6,12,13-Tetrachloro-2,9-dioctylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone
- IUPAC
- 11,14,22,26-tetrachloro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
- English name
- GC-R1imide
- Molecular formula
- C40H38Cl4N2O4
- Molecular weight
- 752.55
Names & synonyms
95689-65-95,6,12,13-Tetrachloro-2,9-dioctylanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraoneDTXSID5011126535,6,12,13-Tetrachloro-2,9-dioctylanthra[2,1,9-def:6,5,10-d'e'fa(2)]diisoquinoline-1,3,8,10(2H,9H)-tetrone5,6,12,13-Tetrachloro-2,9-dioctylisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetroneGC-R1imideN,N'-di(n-octyl)-1,6,7,12-tetrachloroperylene-3,4:9,10-tetracarboxylic acid bisimideAnthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 5,6,12,13-tetrachloro-2,9-dioctyl-
Database identifiers
- CAS
95689-65-9- PubChem CID
- 91024959
- DTXSID
DTXSID501112653- Nikkaji
- J2.355.737A
Properties
Computed structural properties
- XLogP
- 13.1
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 14
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,130
Physicochemical properties
- Boiling point
- 859.7 · 859.7±65.0 °C(Predicted)
- Density
- 1.384 · 1.384±0.06 g/cm3(Predicted)
- pka
- -3.46 · -3.46±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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