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

C46H26N2OS2 — CID 146600270

IUPAC8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2ccc3sc4ncc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc4c3c2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C46H26N2OS2/c1-3-19-40-34(13-1)36-17-7-15-32(44(36)49-40)29-10-5-9-27(23-29)28-21-22-42-38(25-28)43-46(51-42)47-26-39(48-43)31-12-6-11-30(24-31)33-16-8-18-37-35-14-2-4-20-41(35)50-45(33)37/h1-26H
InChIKeySAFROWQSEAPWJU-UHFFFAOYSA-N
MW686.86 g/mol
LogP13.78
Rot. Bonds4

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

8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146600270) has the molecular formula C46H26N2OS2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID146600270
Molecular FormulaC46H26N2OS2
Molecular Weight686.86 g/mol
Exact Mass686.15
IUPAC Name8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2ccc3sc4ncc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc4c3c2)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C46H26N2OS2/c1-3-19-40-34(13-1)36-17-7-15-32(44(36)49-40)29-10-5-9-27(23-29)28-21-22-42-38(25-28)43-46(51-42)47-26-39(48-43)31-12-6-11-30(24-31)33-16-8-18-37-35-14-2-4-20-41(35)50-45(33)37/h1-26H
InChIKeySAFROWQSEAPWJU-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 8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 146600270) is 8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is c1cc(-c2ccc3sc4ncc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)nc4c3c2)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is SAFROWQSEAPWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2OS2/c1-3-19-40-34(13-1)36-17-7-15-32(44(36)49-40)29-10-5-9-27(23-29)28-21-22-42-38(25-28)43-46(51-42)47-26-39(48-43)31-12-6-11-30(24-31)33-16-8-18-37-35-14-2-4-20-41(35)50-45(33)37/h1-26H.
What are the key properties of 8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
8-(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 8-(3-dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146600270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).