Chembrdg-BB 5100004

Base Information

• Chemical Name: Chembrdg-BB 5100004
• CAS No.: 38303-29-6
• Molecular Formula: C21H14O
• Molecular Weight: 282.342
• DSSTox Substance ID: DTXSID40385106
• Nikkaji Number: J3.135.862K
• Wikidata: Q82177681
• Mol file: 38303-29-6.mol

Synonyms:38303-29-6;CHEMBRDG-BB 5100004;PENTACYCLO[6.6.6.0~2,7~.0~9,14~.0~15,20~]ICOSA-2,4,6,9,11,13,15,17,19-NONAENE-4-CARBALDEHYDE;9,10-Dihydro-9,10-[1,2]benzenoanthracene-2-carbaldehyde;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde;C21H14O;Pentacyclo[6.6.6.0(2,7).0(9,14).0(15,20)]icosa-2,4,6,9,11,13,15,17,19-nonaene-4-carbaldehyde;triptycen-2-al;Cambridge id 5100004;DTXSID40385106;MFCD00540047;AKOS024259152;CS-0451953;9,10-[1,2]Benzeno-9,10-dihydroanthracene-2-carbaldehyde;Pentacyclo[6.6.6.0>2,7>.0>9,14>.0>15,20>]icosa-2,4,6,9,11,13,15,17,19-nonaene-4-carbaldehyde;pentacyclo[6.6.6.0?,?.0?,??.0??,??]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-4-carbaldehyde;Pentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaene-4-carbaldehyde (non-preferred name)

Chemical Property of Chembrdg-BB 5100004

Chemical Property:

• Vapor Pressure: 2.36E-07mmHg at 25°C
• Boiling Point: 422.7°C at 760 mmHg
• Flash Point: 229.3°C
• Density: 1.26g/cm³
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 282.104465066
• Heavy Atom Count: 22
• Complexity: 419

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C5=C3C=C(C=C5)C=O

Technology Process of Chembrdg-BB 5100004

There total 1 articles about Chembrdg-BB 5100004 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

C28H21N2O2S(1-)*Na(1+) (132836-77-2) → anthracene (120-12-7) + pentacyclo[6.6.6.0{2,7}.0{9,14}.0{15.20}]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-carbaldehyde (38303-29-6) + C42H28 (132836-79-4) + C42H28 (132836-80-7)

Guidance literature:

at 350 ℃; flah vaccum pyrolysis;

DOI:10.1016/S0040-4039(00)97038-2

Reference yield:

pentacyclo[6.6.6.0{2,7}.0{9,14}.0{15.20}]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-carbaldehyde (38303-29-6) → C40H51BNOPS

Guidance literature:

Multi-step reaction with 3 steps

1.1: titanium(IV) isopropylate / tetrahydrofuran / 50 °C

2.1: n-butyllithium / tetrahydrofuran; toluene; hexane / 1 h / -78 °C / Inert atmosphere

2.2: 0.17 h / -78 °C / Inert atmosphere

2.3: -78 - 20 °C / Inert atmosphere

3.1: n-butyllithium / tetrahydrofuran; hexane / 0.25 h / -40 °C / Inert atmosphere

3.2: 0.33 h / -40 °C / Inert atmosphere

With titanium(IV) isopropylate; n-butyllithium; In tetrahydrofuran; hexane; toluene;

DOI:10.1002/anie.202008262

Reference yield:

pentacyclo[6.6.6.0{2,7}.0{9,14}.0{15.20}]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-carbaldehyde (38303-29-6) → (R)-N-((S)-(2-(di-tert-butylphosphanyl)phenyl)(9,10-dihydro-9,10-[1,2]benzenoanthracen-2-yl)methyl)-N,2-dimethylpropane-2-sulfinamide

Guidance literature:

Multi-step reaction with 4 steps

1.1: titanium(IV) isopropylate / tetrahydrofuran / 50 °C

2.1: n-butyllithium / tetrahydrofuran; toluene; hexane / 1 h / -78 °C / Inert atmosphere

2.2: 0.17 h / -78 °C / Inert atmosphere

2.3: -78 - 20 °C / Inert atmosphere

3.1: n-butyllithium / tetrahydrofuran; hexane / 0.25 h / -40 °C / Inert atmosphere

3.2: 0.33 h / -40 °C / Inert atmosphere

4.1: diethylamine / 50 °C / Inert atmosphere

With titanium(IV) isopropylate; n-butyllithium; diethylamine; In tetrahydrofuran; hexane; toluene;

DOI:10.1002/anie.202008262

upstream raw materials:

C₂₈H₂₁N₂O₂S^(1-)*Na⁽¹⁺⁾

Refernces