6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

C46H26N2OS2 — CID 146600272

IUPAC6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2cnc3sc4c(-c5cccc(-c6cccc7c6oc6ccccc67)c5)cccc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C46H26N2OS2/c1-3-22-40-34(14-1)36-19-7-16-31(43(36)49-40)27-10-5-11-28(24-27)33-18-9-21-38-42-46(51-45(33)38)47-26-39(48-42)30-13-6-12-29(25-30)32-17-8-20-37-35-15-2-4-23-41(35)50-44(32)37/h1-26H
InChIKeyPEHHENKFCJTFBR-UHFFFAOYSA-N
MW686.86 g/mol
LogP13.78
Rot. Bonds4

About 6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146600272) has the molecular formula C46H26N2OS2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID146600272
Molecular FormulaC46H26N2OS2
Molecular Weight686.86 g/mol
Exact Mass686.15
IUPAC Name6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2cnc3sc4c(-c5cccc(-c6cccc7c6oc6ccccc67)c5)cccc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C46H26N2OS2/c1-3-22-40-34(14-1)36-19-7-16-31(43(36)49-40)27-10-5-11-28(24-27)33-18-9-21-38-42-46(51-45(33)38)47-26-39(48-42)30-13-6-12-29(25-30)32-17-8-20-37-35-15-2-4-23-41(35)50-44(32)37/h1-26H
InChIKeyPEHHENKFCJTFBR-UHFFFAOYSA-N
XLogP13.78
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 146600272) is 6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is c1cc(-c2cnc3sc4c(-c5cccc(-c6cccc7c6oc6ccccc67)c5)cccc4c3n2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is PEHHENKFCJTFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2OS2/c1-3-22-40-34(14-1)36-19-7-16-31(43(36)49-40)27-10-5-11-28(24-27)33-18-9-21-38-42-46(51-45(33)38)47-26-39(48-42)30-13-6-12-29(25-30)32-17-8-20-37-35-15-2-4-23-41(35)50-44(32)37/h1-26H.
What are the key properties of 6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 686.86 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146600272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).