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

C52H30N2O2S — CID 90265719

IUPAC8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine
SMILESc1cc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8sc9ccccc9c8c7)c6)nc5c4c3)c2)cc(-c2ccc3oc4ncccc4c3c2)c1
InChIInChI=1S/C52H30N2O2S/c1-2-15-49-40(13-1)43-29-38(18-23-50(43)57-49)35-11-5-12-39(27-35)45-19-22-48-51(54-45)44-30-37(17-21-47(44)55-48)34-10-4-8-32(26-34)31-7-3-9-33(25-31)36-16-20-46-42(28-36)41-14-6-24-53-52(41)56-46/h1-30H
InChIKeyKYWRTYWMGLUPRS-UHFFFAOYSA-N
MW746.89 g/mol
LogP14.98
Rot. Bonds5

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

8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine (PubChem CID 90265719) has the molecular formula C52H30N2O2S and a molecular weight of 746.89 g/mol. Its IUPAC name is 8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine
PubChem CID90265719
Molecular FormulaC52H30N2O2S
Molecular Weight746.89 g/mol
Exact Mass746.20
IUPAC Name8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine
SMILESc1cc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8sc9ccccc9c8c7)c6)nc5c4c3)c2)cc(-c2ccc3oc4ncccc4c3c2)c1
InChIInChI=1S/C52H30N2O2S/c1-2-15-49-40(13-1)43-29-38(18-23-50(43)57-49)35-11-5-12-39(27-35)45-19-22-48-51(54-45)44-30-37(17-21-47(44)55-48)34-10-4-8-32(26-34)31-7-3-9-33(25-31)36-16-20-46-42(28-36)41-14-6-24-53-52(41)56-46/h1-30H
InChIKeyKYWRTYWMGLUPRS-UHFFFAOYSA-N
XLogP14.98
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.89
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine (CID 90265719) is 8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine is c1cc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7ccc8sc9ccccc9c8c7)c6)nc5c4c3)c2)cc(-c2ccc3oc4ncccc4c3c2)c1.
What is the InChIKey of 8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine?
The InChIKey is KYWRTYWMGLUPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2O2S/c1-2-15-49-40(13-1)43-29-38(18-23-50(43)57-49)35-11-5-12-39(27-35)45-19-22-48-51(54-45)44-30-37(17-21-47(44)55-48)34-10-4-8-32(26-34)31-7-3-9-33(25-31)36-16-20-46-42(28-36)41-14-6-24-53-52(41)56-46/h1-30H.
What are the key properties of 8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine?
8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine has a molecular weight of 746.89 g/mol, XLogP of 14.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-([1]benzofuro[2,3-b]pyridin-6-yl)phenyl]phenyl]-2-(3-dibenzothiophen-2-ylphenyl)-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 90265719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).