4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine

C40H22N2O2S — CID 90250416

IUPAC4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine
SMILESc1ccc2c(c1)oc1ccc(-c3ccc4sc5ccc(-c6nccc(-c7ccc8oc9ccccc9c8c7)n6)cc5c4c3)cc12
InChIInChI=1S/C40H22N2O2S/c1-3-7-34-27(5-1)29-19-23(9-13-36(29)43-34)24-11-15-38-31(20-24)32-22-26(12-16-39(32)45-38)40-41-18-17-33(42-40)25-10-14-37-30(21-25)28-6-2-4-8-35(28)44-37/h1-22H
InChIKeyNFVVCPJMGSTCEW-UHFFFAOYSA-N
MW594.70 g/mol
LogP11.64
Rot. Bonds3

About 4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine

4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine (PubChem CID 90250416) has the molecular formula C40H22N2O2S and a molecular weight of 594.70 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine
PubChem CID90250416
Molecular FormulaC40H22N2O2S
Molecular Weight594.70 g/mol
Exact Mass594.14
IUPAC Name4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine
SMILESc1ccc2c(c1)oc1ccc(-c3ccc4sc5ccc(-c6nccc(-c7ccc8oc9ccccc9c8c7)n6)cc5c4c3)cc12
InChIInChI=1S/C40H22N2O2S/c1-3-7-34-27(5-1)29-19-23(9-13-36(29)43-34)24-11-15-38-31(20-24)32-22-26(12-16-39(32)45-38)40-41-18-17-33(42-40)25-10-14-37-30(21-25)28-6-2-4-8-35(28)44-37/h1-22H
InChIKeyNFVVCPJMGSTCEW-UHFFFAOYSA-N
XLogP11.64
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine?
The IUPAC name of 4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine (CID 90250416) is 4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine.
What is the SMILES notation for 4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine?
The canonical SMILES for 4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine is c1ccc2c(c1)oc1ccc(-c3ccc4sc5ccc(-c6nccc(-c7ccc8oc9ccccc9c8c7)n6)cc5c4c3)cc12.
What is the InChIKey of 4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine?
The InChIKey is NFVVCPJMGSTCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O2S/c1-3-7-34-27(5-1)29-19-23(9-13-36(29)43-34)24-11-15-38-31(20-24)32-22-26(12-16-39(32)45-38)40-41-18-17-33(42-40)25-10-14-37-30(21-25)28-6-2-4-8-35(28)44-37/h1-22H.
What are the key properties of 4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine?
4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine has a molecular weight of 594.70 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-2-yl-2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidine is sourced from PubChem (CID 90250416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).