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

C46H26N2O2S — CID 146600269

IUPAC2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc2c(c1)oc1c(-c3ccc(-c4ccc5sc6ncc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)nc6c5c4)cc3)cccc12
InChIInChI=1S/C46H26N2O2S/c1-3-13-40-34(7-1)36-11-5-9-32(44(36)49-40)28-17-15-27(16-18-28)31-23-24-42-38(25-31)43-46(51-42)47-26-39(48-43)30-21-19-29(20-22-30)33-10-6-12-37-35-8-2-4-14-41(35)50-45(33)37/h1-26H
InChIKeyPAOSYNILIZESCT-UHFFFAOYSA-N
MW670.79 g/mol
LogP13.31
Rot. Bonds4

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

2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146600269) has the molecular formula C46H26N2O2S and a molecular weight of 670.79 g/mol. Its IUPAC name is 2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID146600269
Molecular FormulaC46H26N2O2S
Molecular Weight670.79 g/mol
Exact Mass670.17
IUPAC Name2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc2c(c1)oc1c(-c3ccc(-c4ccc5sc6ncc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)nc6c5c4)cc3)cccc12
InChIInChI=1S/C46H26N2O2S/c1-3-13-40-34(7-1)36-11-5-9-32(44(36)49-40)28-17-15-27(16-18-28)31-23-24-42-38(25-31)43-46(51-42)47-26-39(48-43)30-21-19-29(20-22-30)33-10-6-12-37-35-8-2-4-14-41(35)50-45(33)37/h1-26H
InChIKeyPAOSYNILIZESCT-UHFFFAOYSA-N
XLogP13.31
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 146600269) is 2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is c1ccc2c(c1)oc1c(-c3ccc(-c4ccc5sc6ncc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)nc6c5c4)cc3)cccc12.
What is the InChIKey of 2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is PAOSYNILIZESCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2O2S/c1-3-13-40-34(7-1)36-11-5-9-32(44(36)49-40)28-17-15-27(16-18-28)31-23-24-42-38(25-31)43-46(51-42)47-26-39(48-43)30-21-19-29(20-22-30)33-10-6-12-37-35-8-2-4-14-41(35)50-45(33)37/h1-26H.
What are the key properties of 2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 670.79 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146600269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).