2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline

C50H28N2S3 — CID 134273557

IUPAC2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline
SMILESc1cc(-c2ccc3nc4c(nc3c2)sc2ccc(-c3cccc(-c5cccc6c5sc5ccccc56)c3)cc24)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C50H28N2S3/c1-3-19-44-37(13-1)39-17-7-15-35(48(39)53-44)33-11-5-9-29(25-33)31-22-24-46-41(27-31)47-50(55-46)52-43-28-32(21-23-42(43)51-47)30-10-6-12-34(26-30)36-16-8-18-40-38-14-2-4-20-45(38)54-49(36)40/h1-28H
InChIKeyJFKHIUXXBUPKMY-UHFFFAOYSA-N
MW752.99 g/mol
LogP15.40
Rot. Bonds4

About 2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline

2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline (PubChem CID 134273557) has the molecular formula C50H28N2S3 and a molecular weight of 752.99 g/mol. Its IUPAC name is 2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline.

Molecular Properties

Compound Name2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline
PubChem CID134273557
Molecular FormulaC50H28N2S3
Molecular Weight752.99 g/mol
Exact Mass752.14
IUPAC Name2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline
SMILESc1cc(-c2ccc3nc4c(nc3c2)sc2ccc(-c3cccc(-c5cccc6c5sc5ccccc56)c3)cc24)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C50H28N2S3/c1-3-19-44-37(13-1)39-17-7-15-35(48(39)53-44)33-11-5-9-29(25-33)31-22-24-46-41(27-31)47-50(55-46)52-43-28-32(21-23-42(43)51-47)30-10-6-12-34(26-30)36-16-8-18-40-38-14-2-4-20-45(38)54-49(36)40/h1-28H
InChIKeyJFKHIUXXBUPKMY-UHFFFAOYSA-N
XLogP15.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline
CID 134273564
2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline
CID 134273503
6-(4-dibenzothiophen-4-ylphenyl)-2,3-diphenylquinoxaline
CID 165098690
9-dibenzothiophen-2-yl-2-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline
CID 134273478
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
2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline
CID 134273556
2-(3-dibenzothiophen-4-ylphenyl)-8-(3-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine;2-(3-dibenzothiophen-4-ylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 157363541
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
CID 139337392
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 129291457
3-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129134273

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline?
The IUPAC name of 2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline (CID 134273557) is 2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline.
What is the SMILES notation for 2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline?
The canonical SMILES for 2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline is c1cc(-c2ccc3nc4c(nc3c2)sc2ccc(-c3cccc(-c5cccc6c5sc5ccccc56)c3)cc24)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline?
The InChIKey is JFKHIUXXBUPKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2S3/c1-3-19-44-37(13-1)39-17-7-15-35(48(39)53-44)33-11-5-9-29(25-33)31-22-24-46-41(27-31)47-50(55-46)52-43-28-32(21-23-42(43)51-47)30-10-6-12-34(26-30)36-16-8-18-40-38-14-2-4-20-45(38)54-49(36)40/h1-28H.
What are the key properties of 2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline?
2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline has a molecular weight of 752.99 g/mol, XLogP of 15.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline is sourced from PubChem (CID 134273557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).