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Cas Database

Name	Hexabenzo[bc,ef,hi,kl,no,qr]coronene	EINECS	N/A
CAS No.	190-24-9	Density	1.633 g/cm³
PSA	0.00000	LogP	12.15180
Solubility	N/A	Melting Point	>600 °C
Formula	C₄₂H₁₈	Boiling Point	N/A
Molecular Weight	522.605	Flash Point	N/A
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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;	Article Data	11

Hexabenzo[bc,ef,hi,kl,no,qr]coronene Synthetic route

: 36262-81-4
1,2,3,4-tetraphenyltriphenylene

: 190-24-9
hexabenzocoronene

Conditions

Conditions	Yield
With iron(III) chloride In nitromethane; dichloromethane for 2h; Inert atmosphere;	99.8%

: 992-04-1
hexaphenylbenzene

: 190-24-9
hexabenzocoronene

Conditions

Conditions	Yield
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%

: 16322-10-4
1,3,5-tris(2'-biphenyl)ylbenzene

: 190-24-9
hexabenzocoronene

Conditions

Conditions	Yield
With iron(III) chloride In nitromethane; dichloromethane for 1h;	80%

: 190-22-7
hexabenzo[a,cd,f,j,lm,o]perylene

: 190-24-9
hexabenzocoronene

Conditions

Conditions	Yield
at 500℃; under 0.1 Torr;
With aluminium trichloride; sodium chloride at 120 - 130℃;
at 500℃; under 0.1 Torr;

: 196-03-2
8H-benzo[fg]naphthacene

: 190-24-9
hexabenzocoronene

Conditions

Conditions	Yield
With sulfur at 320℃;

: 86854-05-9
benzo[fg]naphthacen-8-one

: 190-24-9
hexabenzocoronene

Conditions

Conditions	Yield
With zinc(II) chloride; zinc at 330 - 350℃;

: C42H36

A: 190-24-9
hexabenzocoronene

B: 188-00-1
dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene

Conditions

Conditions	Yield
With copper at 400℃; for 1.5h;

: 9,18-Bis-(4-tert-butyl-phenyl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-octadecahydro-phenanthro[9,10-b]triphenylene-9,18-diol

A: 190-24-9
hexabenzocoronene

B: 188-00-1
dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene

Conditions

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;

: 7446-70-0
aluminium trichloride

: 190-22-7
hexabenzo[a,cd,f,j,lm,o]perylene

NaCl: NaCl

: 190-24-9
hexabenzocoronene

Conditions

Conditions	Yield
at 120 - 130℃;

: 992-04-1
hexaphenylbenzene

A: C84H30

B: 190-24-9
hexabenzocoronene

Conditions

Conditions	Yield
With molybdenum(V) chloride In dichloromethane at 20℃; for 24h; Scholl reaction;

Hexabenzo[bc,ef,hi,kl,no,qr]coronene Specification

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^-24cm³; (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

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