8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

C40H22N2O2S — CID 146600265

IUPAC8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2cnc3c(n2)sc2ccc(-c4cccc5c4oc4ccccc45)cc23)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H22N2O2S/c1-3-16-34-28(10-1)30-14-6-12-26(38(30)43-34)23-8-5-9-25(20-23)33-22-41-37-32-21-24(18-19-36(32)45-40(37)42-33)27-13-7-15-31-29-11-2-4-17-35(29)44-39(27)31/h1-22H
InChIKeyQNPZAGKEESHULU-UHFFFAOYSA-N
MW594.70 g/mol
LogP11.64
Rot. Bonds3

About 8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146600265) has the molecular formula C40H22N2O2S and a molecular weight of 594.70 g/mol. Its IUPAC name is 8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID146600265
Molecular FormulaC40H22N2O2S
Molecular Weight594.70 g/mol
Exact Mass594.14
IUPAC Name8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2cnc3c(n2)sc2ccc(-c4cccc5c4oc4ccccc45)cc23)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C40H22N2O2S/c1-3-16-34-28(10-1)30-14-6-12-26(38(30)43-34)23-8-5-9-25(20-23)33-22-41-37-32-21-24(18-19-36(32)45-40(37)42-33)27-13-7-15-31-29-11-2-4-17-35(29)44-39(27)31/h1-22H
InChIKeyQNPZAGKEESHULU-UHFFFAOYSA-N
XLogP11.64
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 146600265) is 8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is c1cc(-c2cnc3c(n2)sc2ccc(-c4cccc5c4oc4ccccc45)cc23)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is QNPZAGKEESHULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O2S/c1-3-16-34-28(10-1)30-14-6-12-26(38(30)43-34)23-8-5-9-25(20-23)33-22-41-37-32-21-24(18-19-36(32)45-40(37)42-33)27-13-7-15-31-29-11-2-4-17-35(29)44-39(27)31/h1-22H.
What are the key properties of 8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 594.70 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-dibenzofuran-4-yl-3-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146600265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).