8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine

C41H23NO2S — CID 90250492

IUPAC8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine
SMILESc1cc(-c2ccc3sc4ccc(-c5ccc6oc7ccccc7c6c5)cc4c3c2)cc(-c2ccc3oc4cccnc4c3c2)c1
InChIInChI=1S/C41H23NO2S/c1-2-8-35-30(7-1)31-20-26(10-14-36(31)43-35)29-13-17-40-33(22-29)32-21-28(12-16-39(32)45-40)25-6-3-5-24(19-25)27-11-15-37-34(23-27)41-38(44-37)9-4-18-42-41/h1-23H
InChIKeyPNLXLKWFFSEEJG-UHFFFAOYSA-N
MW593.71 g/mol
LogP12.25
Rot. Bonds3

About 8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine

8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 90250492) has the molecular formula C41H23NO2S and a molecular weight of 593.71 g/mol. Its IUPAC name is 8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine
PubChem CID90250492
Molecular FormulaC41H23NO2S
Molecular Weight593.71 g/mol
Exact Mass593.14
IUPAC Name8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine
SMILESc1cc(-c2ccc3sc4ccc(-c5ccc6oc7ccccc7c6c5)cc4c3c2)cc(-c2ccc3oc4cccnc4c3c2)c1
InChIInChI=1S/C41H23NO2S/c1-2-8-35-30(7-1)31-20-26(10-14-36(31)43-35)29-13-17-40-33(22-29)32-21-28(12-16-39(32)45-40)25-6-3-5-24(19-25)27-11-15-37-34(23-27)41-38(44-37)9-4-18-42-41/h1-23H
InChIKeyPNLXLKWFFSEEJG-UHFFFAOYSA-N
XLogP12.25
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine (CID 90250492) is 8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine is c1cc(-c2ccc3sc4ccc(-c5ccc6oc7ccccc7c6c5)cc4c3c2)cc(-c2ccc3oc4cccnc4c3c2)c1.
What is the InChIKey of 8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine?
The InChIKey is PNLXLKWFFSEEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23NO2S/c1-2-8-35-30(7-1)31-20-26(10-14-36(31)43-35)29-13-17-40-33(22-29)32-21-28(12-16-39(32)45-40)25-6-3-5-24(19-25)27-11-15-37-34(23-27)41-38(44-37)9-4-18-42-41/h1-23H.
What are the key properties of 8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine?
8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 593.71 g/mol, XLogP of 12.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(8-dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 90250492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).