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

C40H22N2O2S — CID 90250422

IUPAC8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine
SMILESc1cc(-c2ccc3oc4ccncc4c3c2)cc(-c2ccc3sc4ccc(-c5ccc6oc7ccncc7c6c5)cc4c3c2)c1
InChIInChI=1S/C40H22N2O2S/c1-2-23(25-4-8-35-29(17-25)33-21-41-14-12-37(33)43-35)16-24(3-1)27-6-10-39-31(19-27)32-20-28(7-11-40(32)45-39)26-5-9-36-30(18-26)34-22-42-15-13-38(34)44-36/h1-22H
InChIKeyAVFKPQSDNKZOKR-UHFFFAOYSA-N
MW594.70 g/mol
LogP11.64
Rot. Bonds3

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

8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine (PubChem CID 90250422) has the molecular formula C40H22N2O2S and a molecular weight of 594.70 g/mol. Its IUPAC name is 8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine
PubChem CID90250422
Molecular FormulaC40H22N2O2S
Molecular Weight594.70 g/mol
Exact Mass594.14
IUPAC Name8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine
SMILESc1cc(-c2ccc3oc4ccncc4c3c2)cc(-c2ccc3sc4ccc(-c5ccc6oc7ccncc7c6c5)cc4c3c2)c1
InChIInChI=1S/C40H22N2O2S/c1-2-23(25-4-8-35-29(17-25)33-21-41-14-12-37(33)43-35)16-24(3-1)27-6-10-39-31(19-27)32-20-28(7-11-40(32)45-39)26-5-9-36-30(18-26)34-22-42-15-13-38(34)44-36/h1-22H
InChIKeyAVFKPQSDNKZOKR-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 8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine (CID 90250422) is 8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine is c1cc(-c2ccc3oc4ccncc4c3c2)cc(-c2ccc3sc4ccc(-c5ccc6oc7ccncc7c6c5)cc4c3c2)c1.
What is the InChIKey of 8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine?
The InChIKey is AVFKPQSDNKZOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2O2S/c1-2-23(25-4-8-35-29(17-25)33-21-41-14-12-37(33)43-35)16-24(3-1)27-6-10-39-31(19-27)32-20-28(7-11-40(32)45-39)26-5-9-36-30(18-26)34-22-42-15-13-38(34)44-36/h1-22H.
What are the key properties of 8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine?
8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine 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 8-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 90250422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).