6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine

C39H21N3O2S — CID 90250527

IUPAC6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1ccc(-c3ccc4sc5ccc(-c6nccc(-c7ccc8oc9cnccc9c8c7)n6)cc5c4c3)cc12
InChIInChI=1S/C39H21N3O2S/c1-2-4-33-26(3-1)28-17-22(5-9-34(28)43-33)23-7-11-37-30(18-23)31-20-25(8-12-38(31)45-37)39-41-16-14-32(42-39)24-6-10-35-29(19-24)27-13-15-40-21-36(27)44-35/h1-21H
InChIKeyWHNOUSKDJGUQNQ-UHFFFAOYSA-N
MW595.68 g/mol
LogP11.04
Rot. Bonds3

About 6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine

6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine (PubChem CID 90250527) has the molecular formula C39H21N3O2S and a molecular weight of 595.68 g/mol. Its IUPAC name is 6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine
PubChem CID90250527
Molecular FormulaC39H21N3O2S
Molecular Weight595.68 g/mol
Exact Mass595.14
IUPAC Name6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1ccc(-c3ccc4sc5ccc(-c6nccc(-c7ccc8oc9cnccc9c8c7)n6)cc5c4c3)cc12
InChIInChI=1S/C39H21N3O2S/c1-2-4-33-26(3-1)28-17-22(5-9-34(28)43-33)23-7-11-37-30(18-23)31-20-25(8-12-38(31)45-37)39-41-16-14-32(42-39)24-6-10-35-29(19-24)27-13-15-40-21-36(27)44-35/h1-21H
InChIKeyWHNOUSKDJGUQNQ-UHFFFAOYSA-N
XLogP11.04
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine (CID 90250527) is 6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine is c1ccc2c(c1)oc1ccc(-c3ccc4sc5ccc(-c6nccc(-c7ccc8oc9cnccc9c8c7)n6)cc5c4c3)cc12.
What is the InChIKey of 6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine?
The InChIKey is WHNOUSKDJGUQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N3O2S/c1-2-4-33-26(3-1)28-17-22(5-9-34(28)43-33)23-7-11-37-30(18-23)31-20-25(8-12-38(31)45-37)39-41-16-14-32(42-39)24-6-10-35-29(19-24)27-13-15-40-21-36(27)44-35/h1-21H.
What are the key properties of 6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine?
6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine has a molecular weight of 595.68 g/mol, XLogP of 11.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(8-dibenzofuran-2-yldibenzothiophen-2-yl)pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 90250527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).