9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine

C40H22N2OS2 — CID 146600250

IUPAC9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
SMILESc1cc(-c2cnc3oc4cccc(-c5cccc6c5sc5ccccc56)c4c3n2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C40H22N2OS2/c1-3-19-34-26(11-1)29-15-6-13-25(38(29)44-34)23-9-5-10-24(21-23)32-22-41-40-37(42-32)36-28(14-8-18-33(36)43-40)31-17-7-16-30-27-12-2-4-20-35(27)45-39(30)31/h1-22H
InChIKeyAXWVCCGLBSXZGA-UHFFFAOYSA-N
MW610.76 g/mol
LogP12.11
Rot. Bonds3

About 9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine

9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine (PubChem CID 146600250) has the molecular formula C40H22N2OS2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
PubChem CID146600250
Molecular FormulaC40H22N2OS2
Molecular Weight610.76 g/mol
Exact Mass610.12
IUPAC Name9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
SMILESc1cc(-c2cnc3oc4cccc(-c5cccc6c5sc5ccccc56)c4c3n2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C40H22N2OS2/c1-3-19-34-26(11-1)29-15-6-13-25(38(29)44-34)23-9-5-10-24(21-23)32-22-41-40-37(42-32)36-28(14-8-18-33(36)43-40)31-17-7-16-30-27-12-2-4-20-35(27)45-39(30)31/h1-22H
InChIKeyAXWVCCGLBSXZGA-UHFFFAOYSA-N
XLogP12.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
CID 146600326
2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine
CID 146600430
6-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600343
17-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-21-oxa-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 137456893
13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-17-oxa-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 155396498
15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137456760
8-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazine;8-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyrazine;8-(3-dibenzothiophen-4-ylphenyl)-2-phenanthren-9-yl-[1]benzofuro[2,3-b]pyrazine
CID 157245814
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
CID 144724779
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
2-(3-dibenzothiophen-4-ylphenyl)-1-phenyl-[1]benzofuro[3,2-b]quinoxaline
CID 134273470
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-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

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine (CID 146600250) is 9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine is c1cc(-c2cnc3oc4cccc(-c5cccc6c5sc5ccccc56)c4c3n2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is AXWVCCGLBSXZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2OS2/c1-3-19-34-26(11-1)29-15-6-13-25(38(29)44-34)23-9-5-10-24(21-23)32-22-41-40-37(42-32)36-28(14-8-18-33(36)43-40)31-17-7-16-30-27-12-2-4-20-35(27)45-39(30)31/h1-22H.
What are the key properties of 9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine?
9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 610.76 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 146600250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).