8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C40H22N2OS2 — CID 129291435

IUPAC8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(-c2ncnc3c2sc2ccc(-c4cccc5c4oc4ccccc45)cc23)c1
InChIInChI=1S/C40H22N2OS2/c1-3-16-33-28(10-1)30-14-6-12-26(38(30)43-33)24-18-19-35-32(21-24)37-40(45-35)36(41-22-42-37)25-9-5-8-23(20-25)27-13-7-15-31-29-11-2-4-17-34(29)44-39(27)31/h1-22H
InChIKeyJWYZCIUOZRRQLI-UHFFFAOYSA-N
MW610.76 g/mol
LogP12.11
Rot. Bonds3

About 8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 129291435) has the molecular formula C40H22N2OS2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID129291435
Molecular FormulaC40H22N2OS2
Molecular Weight610.76 g/mol
Exact Mass610.12
IUPAC Name8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(-c2ncnc3c2sc2ccc(-c4cccc5c4oc4ccccc45)cc23)c1
InChIInChI=1S/C40H22N2OS2/c1-3-16-33-28(10-1)30-14-6-12-26(38(30)43-33)24-18-19-35-32(21-24)37-40(45-35)36(41-22-42-37)25-9-5-8-23(20-25)27-13-7-15-31-29-11-2-4-17-34(29)44-39(27)31/h1-22H
InChIKeyJWYZCIUOZRRQLI-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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Frequently Asked Questions

What is the IUPAC name of 8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 129291435) is 8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1cc(-c2cccc3c2sc2ccccc23)cc(-c2ncnc3c2sc2ccc(-c4cccc5c4oc4ccccc45)cc23)c1.
What is the InChIKey of 8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is JWYZCIUOZRRQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2OS2/c1-3-16-33-28(10-1)30-14-6-12-26(38(30)43-33)24-18-19-35-32(21-24)37-40(45-35)36(41-22-42-37)25-9-5-8-23(20-25)27-13-7-15-31-29-11-2-4-17-34(29)44-39(27)31/h1-22H.
What are the key properties of 8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine 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 8-dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 129291435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).