4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine

C40H22N2OS2 — CID 90250473

IUPAC4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine
SMILESc1ccc2c(c1)sc1ccc(-c3ccc4oc5ccc(-c6nccc(-c7ccc8sc9ccccc9c8c7)n6)cc5c4c3)cc12
InChIInChI=1S/C40H22N2OS2/c1-3-7-36-27(5-1)31-20-24(11-15-38(31)44-36)23-9-13-34-29(19-23)30-22-26(10-14-35(30)43-34)40-41-18-17-33(42-40)25-12-16-39-32(21-25)28-6-2-4-8-37(28)45-39/h1-22H
InChIKeyKUUYZWROWFTKNZ-UHFFFAOYSA-N
MW610.76 g/mol
LogP12.11
Rot. Bonds3

About 4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine

4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine (PubChem CID 90250473) has the molecular formula C40H22N2OS2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine
PubChem CID90250473
Molecular FormulaC40H22N2OS2
Molecular Weight610.76 g/mol
Exact Mass610.12
IUPAC Name4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine
SMILESc1ccc2c(c1)sc1ccc(-c3ccc4oc5ccc(-c6nccc(-c7ccc8sc9ccccc9c8c7)n6)cc5c4c3)cc12
InChIInChI=1S/C40H22N2OS2/c1-3-7-36-27(5-1)31-20-24(11-15-38(31)44-36)23-9-13-34-29(19-23)30-22-26(10-14-35(30)43-34)40-41-18-17-33(42-40)25-12-16-39-32(21-25)28-6-2-4-8-37(28)45-39/h1-22H
InChIKeyKUUYZWROWFTKNZ-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 4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine (CID 90250473) is 4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine is c1ccc2c(c1)sc1ccc(-c3ccc4oc5ccc(-c6nccc(-c7ccc8sc9ccccc9c8c7)n6)cc5c4c3)cc12.
What is the InChIKey of 4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine?
The InChIKey is KUUYZWROWFTKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2OS2/c1-3-7-36-27(5-1)31-20-24(11-15-38(31)44-36)23-9-13-34-29(19-23)30-22-26(10-14-35(30)43-34)40-41-18-17-33(42-40)25-12-16-39-32(21-25)28-6-2-4-8-37(28)45-39/h1-22H.
What are the key properties of 4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine?
4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)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 4-dibenzothiophen-2-yl-2-(8-dibenzothiophen-2-yldibenzofuran-2-yl)pyrimidine is sourced from PubChem (CID 90250473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).