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

C39H21N3O2S — CID 90250417

IUPAC8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine
SMILESc1cc(-c2ccc3sc4ccc(-c5ccc6oc7cccnc7c6c5)cc4c3c2)nc(-c2ccc3oc4cccnc4c3c2)c1
InChIInChI=1S/C39H21N3O2S/c1-4-30(24-9-13-33-29(21-24)39-35(44-33)7-3-17-41-39)42-31(5-1)25-11-15-37-27(20-25)26-18-23(10-14-36(26)45-37)22-8-12-32-28(19-22)38-34(43-32)6-2-16-40-38/h1-21H
InChIKeyZUOHKQRYTQEWHF-UHFFFAOYSA-N
MW595.68 g/mol
LogP11.04
Rot. Bonds3

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

8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 90250417) has the molecular formula C39H21N3O2S and a molecular weight of 595.68 g/mol. Its IUPAC name is 8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine
PubChem CID90250417
Molecular FormulaC39H21N3O2S
Molecular Weight595.68 g/mol
Exact Mass595.14
IUPAC Name8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine
SMILESc1cc(-c2ccc3sc4ccc(-c5ccc6oc7cccnc7c6c5)cc4c3c2)nc(-c2ccc3oc4cccnc4c3c2)c1
InChIInChI=1S/C39H21N3O2S/c1-4-30(24-9-13-33-29(21-24)39-35(44-33)7-3-17-41-39)42-31(5-1)25-11-15-37-27(20-25)26-18-23(10-14-36(26)45-37)22-8-12-32-28(19-22)38-34(43-32)6-2-16-40-38/h1-21H
InChIKeyZUOHKQRYTQEWHF-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 8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine (CID 90250417) is 8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine is c1cc(-c2ccc3sc4ccc(-c5ccc6oc7cccnc7c6c5)cc4c3c2)nc(-c2ccc3oc4cccnc4c3c2)c1.
What is the InChIKey of 8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?
The InChIKey is ZUOHKQRYTQEWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N3O2S/c1-4-30(24-9-13-33-29(21-24)39-35(44-33)7-3-17-41-39)42-31(5-1)25-11-15-37-27(20-25)26-18-23(10-14-36(26)45-37)22-8-12-32-28(19-22)38-34(43-32)6-2-16-40-38/h1-21H.
What are the key properties of 8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?
8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]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 8-[6-[8-([1]benzofuro[3,2-b]pyridin-8-yl)dibenzothiophen-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 90250417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).