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Structure of 1055-23-8

Chemical Structure| 1055-23-8

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Product Details of [ 1055-23-8 ]

CAS No. :1055-23-8
Formula : C28H18
M.W : 354.44
SMILES Code : C12=CC=CC=C1C(C3=C4C=CC=CC4=CC5=CC=CC=C35)=C6C=CC=CC6=C2
MDL No. :MFCD00130216
InChI Key :SXGIRTCIFPJUEQ-UHFFFAOYSA-N
Pubchem ID :66105

Safety of [ 1055-23-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302
Precautionary Statements:P280-P305+P351+P338

Computational Chemistry of [ 1055-23-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 28
Num. arom. heavy atoms 28
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 121.9
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

0.0 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

3.95
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

8.55
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

7.97
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

7.72
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

7.61
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

7.16

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-8.1
Solubility 0.00000283 mg/ml ; 0.000000008 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-8.42
Solubility 0.00000134 mg/ml ; 0.0000000038 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-11.57
Solubility 0.0000000009 mg/ml ; 0.0 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Insoluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

Low
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

Yes
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-2.39 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

1.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

1.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<2.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

1.87

Application In Synthesis of [ 1055-23-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1055-23-8 ]

[ 1055-23-8 ] Synthesis Path-Downstream   1~35

  • 2
  • [ 120-12-7 ]
  • [ 1055-23-8 ]
  • 3
  • [ 90-44-8 ]
  • [ 1055-23-8 ]
YieldReaction ConditionsOperation in experiment
93% First, 9-anthrone (5 g, 26 mmol), zinc powder (8.5 g, 129 mmol), zinc chloride (7 g, 56 mmol) were added to a three-necked flask, and a certain percentage of 100 ml of a mixed solvent of tetrahydrofuran and water was added. The magnet was stirred for more than 8 hours at room temperature, extracted with dichloromethane, dried over anhydrous magnesium sulfate, filtered, spin-dried and dried to give 4.8 g of a yellow solid. The yellow solid was added to the three-necked flask and a small amount of p-toluenesulfonic acid was added. (PTS) using toluene as solvent, refluxing until the solvent becomes clear, extracting with solvent dichloromethane, drying with anhydrous magnesium sulfate as a drying agent, filtering, spin-drying, and purifying by silica gel column to obtain white crystalline solid 4.3 g, yield 93%.
With hydrogenchloride; tin; In acetic acid; Example 1 Preparation of 1:1 [9,9']Bianthracenyl/Toluene adduct Anthrone (40.00 g, 206 mmol) was refluxed in a mixture of glacial acetic acid (200 ml) and concentrated hydrochloric acid (80 ml). To this refluxing solution granulated tin (80 g, 674 mmol) was cautiously added. The reaction was refluxed for 15 h during which time a white precipitate formed. The mixture was cooled to room temperature and the solution was carefully filtered under vacuum to isolate the precipitate but left unreacted in the reaction vessel. The precipitate was washed with water (100 ml) and dried in a vacuum oven. This solid was then recrystallized from the minimum amount of hot toluene (approximately 500 ml) to yield light yellow crystals of the 1:1 [9,9']Bianthracenyl/Toluene adduct (37 g, 81% yield).
  • 4
  • [ 1055-23-8 ]
  • [ 93933-26-7 ]
  • 6
  • [ 100-75-4 ]
  • [ 120-12-7 ]
  • [ 1055-23-8 ]
  • [ 84914-82-9 ]
  • [ 14585-46-7 ]
  • 7
  • [ 64-17-5 ]
  • [ 120-12-7 ]
  • [ 1055-23-8 ]
  • [ 84914-82-9 ]
  • [ 14585-46-7 ]
  • 8
  • [ 1564-64-3 ]
  • [ 603-34-9 ]
  • [ 120-12-7 ]
  • [ 1055-23-8 ]
  • [ 2961-76-4 ]
  • 9-(4'-(N,N-diphenylamino)phenyl)anthracene [ No CAS ]
  • (4-(10-bromoanthracene-9-yl)phenyl)diphenylamine [ No CAS ]
  • 4-(9-bromo-9,10-dihydro-10-anthryl)-N,N-diphenylaniline [ No CAS ]
  • 10
  • [ 110-82-7 ]
  • [ 120-12-7 ]
  • [ 613-31-0 ]
  • [ 90-44-8 ]
  • [ 1055-23-8 ]
  • [ 4368-48-3 ]
  • [ 84-65-1 ]
  • 9-cyclohexyl-9,10-dihydroanthracene [ No CAS ]
  • 13
  • [ 90-44-8 ]
  • [ 1055-23-8 ]
  • [ 79483-37-7 ]
  • 14
  • [ 1055-23-8 ]
  • [ 127-41-3 ]
  • [9,9']Bianthracenyl; compound with (E)-4-((R)-6,6-dimethyl-cyclohex-2-enyl)-but-3-en-2-one [ No CAS ]
  • 17
  • [ 1055-23-8 ]
  • [ 22582-56-5 ]
  • (9,9'-bianthracene)-4-sulphonic acid [ No CAS ]
  • (9,9'-bianthracene)-3-sulphonic acid [ No CAS ]
  • 18
  • [ 1055-23-8 ]
  • [ 103149-25-3 ]
  • 19
  • [ 1055-23-8 ]
  • 9,9'-bianthryl monoanion [ No CAS ]
  • 20
  • [ 1055-23-8 ]
  • C28H18(4-)*4Li(1+) [ No CAS ]
  • 21
  • [ 1055-23-8 ]
  • (9,9'-bianthracene)-4,4'-disulphonic acid [ No CAS ]
  • (9,9'-bianthracene)-4,10'-disulphonic acid [ No CAS ]
  • (9,9'-bianthracene)-10,10'-disulphonic acid [ No CAS ]
  • (9,9'-bianthracene)-3,10'-disulphonic acid [ No CAS ]
  • 22
  • [ 1055-23-8 ]
  • [9,9']Bianthracenyl-3,5,3',5'-tetrasulfonic acid [ No CAS ]
  • [9,9']Bianthracenyl-2,5,2',5'-tetrasulfonic acid [ No CAS ]
  • [9,9']Bianthracenyl-3,6,3',6'-tetrasulfonic acid [ No CAS ]
  • [9,9']Bianthracenyl-4,5,4',5'-tetrasulfonic acid [ No CAS ]
  • 23
  • [ 84-65-1 ]
  • [ 120-12-7 ]
  • [ 1055-23-8 ]
  • [ 434-84-4 ]
  • 24
  • [ 84-65-1 ]
  • [ 120-12-7 ]
  • [ 1055-23-8 ]
  • [ 434-84-4 ]
  • [ 4393-30-0 ]
  • 25
  • [ 1564-64-3 ]
  • [ 86-74-8 ]
  • [ 120-12-7 ]
  • [ 1055-23-8 ]
  • [ 85292-69-9 ]
  • [ 85292-68-8 ]
  • 26
  • [ 871248-66-7 ]
  • [ 1055-23-8 ]
  • 27
  • [ 1055-23-8 ]
  • [ 231606-51-2 ]
  • 28
  • [ 1055-23-8 ]
  • 10,10'-distylbenylbiantryl [ No CAS ]
  • 29
  • [ 1055-23-8 ]
  • [ 103266-00-8 ]
YieldReaction ConditionsOperation in experiment
at 25℃; under 0.0750075 - 58805.9 Torr; for 1h;Kinetics; 0.5897g of 9,9'-bianthryl (hereinafter, referred to as 'BA') in solid power state was evaluated according to the aforementioned test method under such a condition that the retention time at each pressure was 1 hour.. The relation between the balanced pressure and the hydrogen storage rate was shown in Table 3 and Fig. 3. From the results shown in Table 3 and Fig. 3, it was found that the hydrogen storage rate was increased as the hydrogen pressure was increased.. Even when the pressure was reduced from near 8 MPa, the storage rate is not lowered.. From this, it was found that the hydrogen storage is achieved not only by physical absorption.. This is attributed to the fact that hydrogen molecules are enclosed into the solid BA so as to form hydrogen clathrate. We confirmed that stored hydrogen can be emitted under condition of 50 C and the ambient pressure or under condition of a reduced pressure (0.005 MPa).
  • 32
  • [ 1055-23-8 ]
  • argon [ No CAS ]
  • [ 183867-27-8 ]
  • 33
  • (C5H4Si(CH3)3)2Ti(CCSi(CH3)3)2CuC14H9 [ No CAS ]
  • [ 128247-54-1 ]
  • [ 1055-23-8 ]
  • 34
  • [ 2453-46-5 ]
  • [ 1055-23-8 ]
  • C7H13Cl*2C28H18 [ No CAS ]
  • 35
  • [ 1564-64-3 ]
  • [ 120-12-7 ]
  • [ 1055-23-8 ]
 

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