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CAS No.: | 190-24-9 |
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Name: | 1.12,2.3,4.5,6.7,8.9,10.11-HEXABENZOCORONENE |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C42H18 |
Molecular Weight: | 522.605 |
Synonyms: | 1,12;4,5;8,9;10,11-Hexabenzocoronene;Hexa-peri-benzocoronene;Hexabenzocoronene;NSC 91579;Superbenzene;1:12,2:3,4:5,6:7, 8:9,10:11-Hexabenzocoronene; |
Density: | 1.633 g/cm3 |
Melting Point: | >600 °C |
PSA: | 0.00000 |
LogP: | 12.15180 |
1,2,3,4-tetraphenyltriphenylene
hexabenzocoronene
Conditions | Yield |
---|---|
With iron(III) chloride In nitromethane; dichloromethane for 2h; Inert atmosphere; | 99.8% |
Conditions | Yield |
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With iron(III) chloride In nitromethane; dichloromethane at 20℃; for 4h; Inert atmosphere; | 95% |
With tetrabutylammonium tetrafluoroborate; trifluoroacetic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone In dichloromethane at 20℃; Electrolysis; Inert atmosphere; Schlenk technique; | 95% |
With iron(III) chloride In nitromethane; dichloromethane for 0.5h; Inert atmosphere; | 93% |
1,3,5-tris(2'-biphenyl)ylbenzene
hexabenzocoronene
Conditions | Yield |
---|---|
With iron(III) chloride In nitromethane; dichloromethane for 1h; | 80% |
Conditions | Yield |
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at 500℃; under 0.1 Torr; | |
With aluminium trichloride; sodium chloride at 120 - 130℃; | |
at 500℃; under 0.1 Torr; |
Conditions | Yield |
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With sulfur at 320℃; |
benzo[fg]naphthacen-8-one
hexabenzocoronene
Conditions | Yield |
---|---|
With zinc(II) chloride; zinc at 330 - 350℃; |
Conditions | Yield |
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With copper at 400℃; for 1.5h; |
Conditions | Yield |
---|---|
With aluminium trichloride; copper; sodium chloride 1.) 120 deg C, 3 min; 2.) 400 deg C, 90 min; Yield given. Multistep reaction. Yields of byproduct given; |
Conditions | Yield |
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at 120 - 130℃; |
Conditions | Yield |
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With molybdenum(V) chloride In dichloromethane at 20℃; for 24h; Scholl reaction; |
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The Hexabenzo[bc,ef,hi,kl,no,qr]coronene, with the CAS registry number 190-24-9, is also known as 1:12,2:3,4:5,6:7, 8:9,10:11-Hexabenzocoronene. This chemical's molecular formula is C42H18 and molecular weight is 522.59.What's more, its systematic name is Hexabenzo[bc,ef,hi,kl,no,qr]coronene.
Physical properties about Hexabenzo[bc,ef,hi,kl,no,qr]coronene are: (1)ACD/LogP: 12.55; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.55; (4)ACD/LogD (pH 7.4): 12.55; (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)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 2.402; (13)Molar Refractivity: 196.46 cm3; (14)Molar Volume: 320 cm3; (15)Polarizability: 77.88×10-24 cm3; (16)Surface Tension: 111 dyne/cm; (17)Density: 1.633 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: c%11%13c1cccc4c1c3c%12c9c2c8c(c7c6c2c3c5c4cccc5c6ccc7)cccc8c%10c9c(ccc%10)c(c%11%12)ccc%13
(2)InChI: InChI=1/C42H18/c1-7-19-21-9-2-11-23-25-13-4-15-27-29-17-6-18-30-28-16-5-14-26-24-12-3-10-22-20(8-1)31(19)37-38(32(21)23)40(34(25)27)42(36(29)30)41(35(26)28)39(37)33(22)24/h1-18H
(3)InChIKey: IVJZBYVRLJZOOQ-UHFFFAOYAU