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

C38H20N4O2S — CID 90250451

IUPAC6-[2-[8-([1]benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine
SMILESc1cnc2oc3ccc(-c4ccc5sc6ccc(-c7nccc(-c8ccc9oc%10ncccc%10c9c8)n7)cc6c5c4)cc3c2c1
InChIInChI=1S/C38H20N4O2S/c1-3-25-27-17-21(5-9-32(27)43-37(25)40-14-1)22-7-11-34-29(18-22)30-20-24(8-12-35(30)45-34)36-39-16-13-31(42-36)23-6-10-33-28(19-23)26-4-2-15-41-38(26)44-33/h1-20H
InChIKeyBMOACTVZWCTREJ-UHFFFAOYSA-N
MW596.67 g/mol
LogP10.43
Rot. Bonds3

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

6-[2-[8-([1]benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 90250451) 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-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name6-[2-[8-([1]benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID90250451
Molecular FormulaC38H20N4O2S
Molecular Weight596.67 g/mol
Exact Mass596.13
IUPAC Name6-[2-[8-([1]benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine
SMILESc1cnc2oc3ccc(-c4ccc5sc6ccc(-c7nccc(-c8ccc9oc%10ncccc%10c9c8)n7)cc6c5c4)cc3c2c1
InChIInChI=1S/C38H20N4O2S/c1-3-25-27-17-21(5-9-32(27)43-37(25)40-14-1)22-7-11-34-29(18-22)30-20-24(8-12-35(30)45-34)36-39-16-13-31(42-36)23-6-10-33-28(19-23)26-4-2-15-41-38(26)44-33/h1-20H
InChIKeyBMOACTVZWCTREJ-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-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 6-[2-[8-([1]benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine (CID 90250451) is 6-[2-[8-([1]benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 6-[2-[8-([1]benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 6-[2-[8-([1]benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine is c1cnc2oc3ccc(-c4ccc5sc6ccc(-c7nccc(-c8ccc9oc%10ncccc%10c9c8)n7)cc6c5c4)cc3c2c1.
What is the InChIKey of 6-[2-[8-([1]benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is BMOACTVZWCTREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4O2S/c1-3-25-27-17-21(5-9-32(27)43-37(25)40-14-1)22-7-11-34-29(18-22)30-20-24(8-12-35(30)45-34)36-39-16-13-31(42-36)23-6-10-33-28(19-23)26-4-2-15-41-38(26)44-33/h1-20H.
What are the key properties of 6-[2-[8-([1]benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine?
6-[2-[8-([1]benzofuro[2,3-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]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-b]pyridin-6-yl)dibenzothiophen-2-yl]pyrimidin-4-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 90250451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).