2,3,8,9,14,15-hexa(4-formylphenyl)diquinoxalino[2,3-a:2′,3′-c]phenazine CAS#: 2307218-00-2; 凯望编码 (ChemWhat Code): 1491273

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名2,3,8,9,14,15-hexa(4-formylphenyl)diquinoxalino[2,3-a:2′,3′-c]phenazine
IUPAC Name4-[7,16,17,26,27-pentakis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde
分子结构Structure of 2,3,8,9,14,15-hexa(4-formylphenyl)diquinoxalino[2,3-a2′,3′-c]phenazine CAS 2307218-00-2
CAS编号 2307218-00-2
别名3-Pyridinamin;3-Pyridinamine;3-Pyridinamine;pyridin-3-amine;T6NJ CZ;3- Aminopyridine;3-Amino-pyridine;3-p2307218-00-2
4,4′,4”,4”’,4””,4””’-(Diquinoxalino[2,3-a:2′,3′-c]phenazine-2,3,8,9,14,15-hexayl)hexabenzaldehyde
2,3,8,9,14,15-Hexa(4-formylphenyl)diquinoxalino[2,3-a:2′,3′-c]phenazine
CS-0170369
4-[7,16,17,26,27-pentakis(4-formylphenyl)-3,10,13,20,23,30-hexaazaheptacyclo[20.8.0.0?,??.0?,?.0??,??.0??,??.0??,??]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaen-6-yl]benzaldehyde
分子式C66H36N6O6
分子量1009
InChIInChI=1S/C66H36N6O6/c73-31-37-1-13-43(14-2-37)49-25-55-56(26-50(49)44-15-3-38(32-74)4-16-44)68-62-61(67-55)63-65(71-58-28-52(46-19-7-40(34-76)8-20-46)51(27-57(58)69-63)45-17-5-39(33-75)6-18-45)66-64(62)70-59-29-53(47-21-9-41(35-77)10-22-47)54(30-60(59)72-66)48-23-11-42(36-78)12-24-48/h1-36H
InChI KeyRSRGRQWCLRRNSQ-UHFFFAOYSA-N
SMILESC1=CC(=CC=C1C=O)C2=CC3=C(C=C2C4=CC=C(C=C4)C=O)N=C5C(=N3)C6=NC7=C(C=C(C(=C7)C8=CC=C(C=C8)C=O)C9=CC=C(C=C9)C=O)N=C6C1=NC2=C(C=C(C(=C2)C2=CC=C(C=C2)C=O)C2=CC=C(C=C2)C=O)N=C51

Physical Data

No data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdichloromethane-d225300
Chemical shifts, Spectrum1Hchloroform-d120300
COSY (Correlation Spectroscopy), Spectrum1H, 1Hchloroform-d120126
NOESY (Nuclear Overhauser Enhanced Spectroscopy), Spectrum1H, 1Hchloroform-d120126
HSQC (Heteronuclear Single Quantum Coherence), Spectrum1H, 13Cchloroform-d120126
Chemical shifts, Spectrum13Cchloroform-d120126
2,3,8,9,14,15-hexa(4-formylphenyl)diquinoxalino[2,3-a:2′,3′-c]phenazine CAS#: 2307218-00-2 NMRNMR of 2,3,8,9,14,15-hexa(4-formylphenyl)diquinoxalino CAS 2307218-00-2 NMR1 of 2,3,8,9,14,15-hexa(4-formylphenyl)diquinoxalino CAS 2307218-00-2
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)
Spectrumisopropyl alcohol

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2,3,8,9,14,15-hexa(4-formylphenyl)diquinoxalino[2,3-a2′,3′-c]phenazine CAS 2307218-00-2
Route of Synthesis (ROS) of 2,3,8,9,14,15-hexa(4-formylphenyl)diquinoxalino[2,3-a2′,3′-c]phenazine CAS 2307218-00-2
ConditionsYield
With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In water monomer; N,N-dimethyl-formamide at 90℃; for 72h; Suzuki Coupling; Inert atmosphere;80%
With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In water monomer; N,N-dimethyl-formamide at 100℃; for 72h; Schlenk technique; Inert atmosphere;77%

Safety and Hazards

No data available

Other Data

Druglikeness
Lipinski rules component
分子量1009.05
logP12.99
HBA12
HBD0
Matching Lipinski Rules1
Veber rules component
Polar Surface Area (PSA)179.76
Rotatable Bond (RotB)12
Matching Veber Rules0
Use Pattern
2,3,8,9,14,15-hexa(4-formylphenyl)diquinoxalino[2,3-a:2′,3′-c]phenazine CAS#: 2307218-00-2 is usually used as a OLED material.

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