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| CAS No.: | 191-48-0 |
|---|---|
| Name: | DECACYCLENE |
| Molecular Structure: | |
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| Formula: | C36H18 |
| Molecular Weight: | 450.539 |
| Synonyms: | NSC 60676;Benzo(a,a',a;AC1L27KF;AC1Q1IW5; |
| EINECS: | 205-889-0 |
| Density: | 1.467 g/cm3 |
| Melting Point: | >300 °C(lit.) |
| PSA: | 0.00000 |
| LogP: | 10.08840 |
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Specification
The Diacenaphtho[1,2-j:1',2'-l]fluoranthene with CAS registry number of 191-48-0 is also known as Decacyclene. The systematic name and product name are tha same. It belongs to product categories of Intermediates of Dyes and Pigments; Intermediates; DA - DHAnalytical Standards; Alpha Sort; Chemical Class; D; DAlphabetic; PAHs; PAHsEnvironmental Standards; Volatiles/ Semivolatiles. Its EINECS registry number is 205-889-0. In addition, the formula is C36H18 and the molecular weight is 450.53. This chemical should be sealed in cool, dry place with good ventilation system.
Physical properties about Diacenaphtho[1,2-j:1',2'-l]fluoranthene are: (1)ACD/LogP: 11.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.08; (4)ACD/LogD (pH 7.4): 11.08; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)Index of Refraction: 2.116; (10)Molar Refractivity: 164.88 cm3; (11)Molar Volume: 307 cm3; (12)Surface Tension: 85.7 dyne/cm; (13)Density: 1.467 g/cm3.
Preparation of Diacenaphtho[1,2-j:1',2'-l]fluoranthene: it is prepared by reaction of acenaphthylene with by-product diacenaphtho[1,2-b;1',2'-d]thiophene. The reaction needs reagents carbon-sulfur electrode, 0.2 M nBu4NBF4, 0.1 M trichloroacetic acid and solvent CH2Cl2 at ambient temperature for 2 hours. The yield is about 69%.
![Diacenaphtho[1,2-j:1',2'-l]fluoranthene is prepared by reaction of acenaphthylene with by-product of diacenaphtho[1,2-b;1',2'-d]thiophene.](/UserFilesUpload/Preparation of Decacyclene.png)
Uses of Diacenaphtho[1,2-j:1',2'-l]fluoranthene: it is used to produce 1,7,13-trinitrodecacyclene. The reaction occurs with reagent HNO3 (d = 1.42) for 1.5 hours. The yield is about 98%.
![Diacenaphtho[1,2-j:1',2'-l]fluoranthene is used to produce 1,7,13-trinitrodecacyclene.](/UserFilesUpload/Uses of Decacyclene.png)
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC2=C3C(=C1)C4=C5C6=CC=CC7=C6C(=CC=C7)C5=C8C9=CC=CC1=C9C(=CC=C1)C8=C4C3=CC=C2
2. InChI: InChI=1S/C36H18/c1-7-19-8-2-14-23-28(19)22(13-1)31-32(23)34-26-17-5-11-21-12-6-18-27(30(21)26)36(34)35-25-16-4-10-20-9-3-15-24(29(20)25)33(31)35/h1-18H
3. InChIKey: CUIWZLHUNCCYBL-UHFFFAOYSA-N