2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline

C62H36N2OS2 — CID 134273503

IUPAC2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4oc5ccc(-c6cccc(-c7cccc(-c8cccc9c8sc8ccccc89)c7)c6)cc5c4nc3c2)c1
InChIInChI=1S/C62H36N2OS2/c1-3-25-57-49(19-1)51-23-9-21-47(60(51)66-57)45-17-7-15-41(33-45)37-11-5-13-39(31-37)43-28-30-56-53(35-43)59-62(65-56)64-54-29-27-44(36-55(54)63-59)40-14-6-12-38(32-40)42-16-8-18-46(34-42)48-22-10-24-52-50-20-2-4-26-58(50)67-61(48)52/h1-36H
InChIKeyWCGQPGSUMXCACG-UHFFFAOYSA-N
MW889.12 g/mol
LogP18.27
Rot. Bonds6

About 2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline

2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline (PubChem CID 134273503) has the molecular formula C62H36N2OS2 and a molecular weight of 889.12 g/mol. Its IUPAC name is 2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline.

Molecular Properties

Compound Name2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline
PubChem CID134273503
Molecular FormulaC62H36N2OS2
Molecular Weight889.12 g/mol
Exact Mass888.23
IUPAC Name2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4oc5ccc(-c6cccc(-c7cccc(-c8cccc9c8sc8ccccc89)c7)c6)cc5c4nc3c2)c1
InChIInChI=1S/C62H36N2OS2/c1-3-25-57-49(19-1)51-23-9-21-47(60(51)66-57)45-17-7-15-41(33-45)37-11-5-13-39(31-37)43-28-30-56-53(35-43)59-62(65-56)64-54-29-27-44(36-55(54)63-59)40-14-6-12-38(32-40)42-16-8-18-46(34-42)48-22-10-24-52-50-20-2-4-26-58(50)67-61(48)52/h1-36H
InChIKeyWCGQPGSUMXCACG-UHFFFAOYSA-N
XLogP18.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.12
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-dibenzothiophen-2-yl-2-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline
CID 134273478
9-dibenzofuran-2-yl-2-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline
CID 134273482
17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene
CID 162489714
2-[3-(6-phenyldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoxaline
CID 134273443
2,9-bis(3-naphthalen-1-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
CID 134273485
2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine
CID 146600430
2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline
CID 134273557
8-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
CID 146600326
2,9-bis(3-naphthalen-1-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline;2,9-bis(3-naphthalen-2-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline;2-dibenzofuran-4-yl-9-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline;9-dibenzofuran-4-yl-2-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline;2,9-di(dibenzofuran-4-yl)-[1]benzofuro[2,3-b]quinoxaline;2,9-di(dibenzothiophen-4-yl)-[1]benzofuro[2,3-b]quinoxaline;2-(3-naphthalen-1-ylphenyl)-9-(4-naphthalen-2-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline;10-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
CID 159783478
2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
CID 134273510
2-(3-dibenzothiophen-4-ylphenyl)-1-phenyl-[1]benzofuro[3,2-b]quinoxaline
CID 134273470
2-(3-dibenzofuran-2-ylphenyl)-[1]benzofuro[3,2-b]quinoxaline;2-(3-dibenzofuran-3-ylphenyl)-[1]benzofuro[3,2-b]quinoxaline;2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]quinoxaline;2-(3-dibenzothiophen-3-ylphenyl)-[1]benzofuro[3,2-b]quinoxaline;2-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-b]quinoxaline;2-[3-(3-dibenzothiophen-3-ylphenyl)phenyl]-[1]benzofuro[3,2-b]quinoxaline;2-(3-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-[1]benzofuro[3,2-b]quinoxaline
CID 158560598

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline?
The IUPAC name of 2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline (CID 134273503) is 2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline.
What is the SMILES notation for 2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline?
The canonical SMILES for 2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline is c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3nc4oc5ccc(-c6cccc(-c7cccc(-c8cccc9c8sc8ccccc89)c7)c6)cc5c4nc3c2)c1.
What is the InChIKey of 2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline?
The InChIKey is WCGQPGSUMXCACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N2OS2/c1-3-25-57-49(19-1)51-23-9-21-47(60(51)66-57)45-17-7-15-41(33-45)37-11-5-13-39(31-37)43-28-30-56-53(35-43)59-62(65-56)64-54-29-27-44(36-55(54)63-59)40-14-6-12-38(32-40)42-16-8-18-46(34-42)48-22-10-24-52-50-20-2-4-26-58(50)67-61(48)52/h1-36H.
What are the key properties of 2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline?
2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline has a molecular weight of 889.12 g/mol, XLogP of 18.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline is sourced from PubChem (CID 134273503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).