2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine

C40H22N2O2S — CID 90250504

IUPAC2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine
SMILESc1ccc2c(c1)oc1ccc(-c3ccc4oc5ccc(-c6nccc(-c7ccc8sc9ccccc9c8c7)n6)cc5c4c3)cc12
InChIInChI=1S/C40H22N2O2S/c1-3-7-34-27(5-1)29-19-23(9-13-35(29)43-34)24-10-14-36-30(20-24)31-22-26(11-15-37(31)44-36)40-41-18-17-33(42-40)25-12-16-39-32(21-25)28-6-2-4-8-38(28)45-39/h1-22H
InChIKeyAGLPPRLXJPIPII-UHFFFAOYSA-N
MW594.70 g/mol
LogP11.64
Rot. Bonds3

About 2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine

2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine (PubChem CID 90250504) has the molecular formula C40H22N2O2S and a molecular weight of 594.70 g/mol. Its IUPAC name is 2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine.

Molecular Properties

Compound Name2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine
PubChem CID90250504
Molecular FormulaC40H22N2O2S
Molecular Weight594.70 g/mol
Exact Mass594.14
IUPAC Name2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine
SMILESc1ccc2c(c1)oc1ccc(-c3ccc4oc5ccc(-c6nccc(-c7ccc8sc9ccccc9c8c7)n6)cc5c4c3)cc12
InChIInChI=1S/C40H22N2O2S/c1-3-7-34-27(5-1)29-19-23(9-13-35(29)43-34)24-10-14-36-30(20-24)31-22-26(11-15-37(31)44-36)40-41-18-17-33(42-40)25-12-16-39-32(21-25)28-6-2-4-8-38(28)45-39/h1-22H
InChIKeyAGLPPRLXJPIPII-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 2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine?
The IUPAC name of 2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine (CID 90250504) is 2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine.
What is the SMILES notation for 2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine?
The canonical SMILES for 2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine is c1ccc2c(c1)oc1ccc(-c3ccc4oc5ccc(-c6nccc(-c7ccc8sc9ccccc9c8c7)n6)cc5c4c3)cc12.
What is the InChIKey of 2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine?
The InChIKey is AGLPPRLXJPIPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O2S/c1-3-7-34-27(5-1)29-19-23(9-13-35(29)43-34)24-10-14-36-30(20-24)31-22-26(11-15-37(31)44-36)40-41-18-17-33(42-40)25-12-16-39-32(21-25)28-6-2-4-8-38(28)45-39/h1-22H.
What are the key properties of 2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine?
2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine 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 2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-4-dibenzothiophen-2-ylpyrimidine is sourced from PubChem (CID 90250504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).