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

C38H20N4O2S — CID 90250475

IUPAC6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine
SMILESc1cc2c(cn1)oc1ccc(-c3ccc4sc5ccc(-c6nccc(-c7ccc8oc9cnccc9c8c7)n6)cc5c4c3)cc12
InChIInChI=1S/C38H20N4O2S/c1-5-32-27(25-9-12-39-19-34(25)43-32)15-21(1)22-3-7-36-29(16-22)30-18-24(4-8-37(30)45-36)38-41-14-11-31(42-38)23-2-6-33-28(17-23)26-10-13-40-20-35(26)44-33/h1-20H
InChIKeyOTBMLWGYCLKNOT-UHFFFAOYSA-N
MW596.67 g/mol
LogP10.43
Rot. Bonds3

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

6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine (PubChem CID 90250475) has the molecular formula C38H20N4O2S and a molecular weight of 596.67 g/mol. Its IUPAC name is 6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine
PubChem CID90250475
Molecular FormulaC38H20N4O2S
Molecular Weight596.67 g/mol
Exact Mass596.13
IUPAC Name6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine
SMILESc1cc2c(cn1)oc1ccc(-c3ccc4sc5ccc(-c6nccc(-c7ccc8oc9cnccc9c8c7)n6)cc5c4c3)cc12
InChIInChI=1S/C38H20N4O2S/c1-5-32-27(25-9-12-39-19-34(25)43-32)15-21(1)22-3-7-36-29(16-22)30-18-24(4-8-37(30)45-36)38-41-14-11-31(42-38)23-2-6-33-28(17-23)26-10-13-40-20-35(26)44-33/h1-20H
InChIKeyOTBMLWGYCLKNOT-UHFFFAOYSA-N
XLogP10.43
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine (CID 90250475) is 6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine is c1cc2c(cn1)oc1ccc(-c3ccc4sc5ccc(-c6nccc(-c7ccc8oc9cnccc9c8c7)n6)cc5c4c3)cc12.
What is the InChIKey of 6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine?
The InChIKey is OTBMLWGYCLKNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4O2S/c1-5-32-27(25-9-12-39-19-34(25)43-32)15-21(1)22-3-7-36-29(16-22)30-18-24(4-8-37(30)45-36)38-41-14-11-31(42-38)23-2-6-33-28(17-23)26-10-13-40-20-35(26)44-33/h1-20H.
What are the key properties of 6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine?
6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine has a molecular weight of 596.67 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[8-([1]benzofuro[2,3-c]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 90250475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).