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

C40H24N2OS — CID 90265541

IUPAC8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
SMILESc1cc(-c2cccc(-c3ccc4oc5cccnc5c4c3)c2)cc(-c2cccc(-c3ccc4sc5cccnc5c4c3)c2)c1
InChIInChI=1S/C40H24N2OS/c1-6-25(27-8-2-10-29(21-27)31-14-16-35-33(23-31)39-36(43-35)12-4-18-41-39)20-26(7-1)28-9-3-11-30(22-28)32-15-17-37-34(24-32)40-38(44-37)13-5-19-42-40/h1-24H
InChIKeyONBBUOSPJZRZIK-UHFFFAOYSA-N
MW580.71 g/mol
LogP11.41
Rot. Bonds4

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

8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 90265541) has the molecular formula C40H24N2OS and a molecular weight of 580.71 g/mol. Its IUPAC name is 8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
PubChem CID90265541
Molecular FormulaC40H24N2OS
Molecular Weight580.71 g/mol
Exact Mass580.16
IUPAC Name8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
SMILESc1cc(-c2cccc(-c3ccc4oc5cccnc5c4c3)c2)cc(-c2cccc(-c3ccc4sc5cccnc5c4c3)c2)c1
InChIInChI=1S/C40H24N2OS/c1-6-25(27-8-2-10-29(21-27)31-14-16-35-33(23-31)39-36(43-35)12-4-18-41-39)20-26(7-1)28-9-3-11-30(22-28)32-15-17-37-34(24-32)40-38(44-37)13-5-19-42-40/h1-24H
InChIKeyONBBUOSPJZRZIK-UHFFFAOYSA-N
XLogP11.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine (CID 90265541) is 8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine is c1cc(-c2cccc(-c3ccc4oc5cccnc5c4c3)c2)cc(-c2cccc(-c3ccc4sc5cccnc5c4c3)c2)c1.
What is the InChIKey of 8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine?
The InChIKey is ONBBUOSPJZRZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2OS/c1-6-25(27-8-2-10-29(21-27)31-14-16-35-33(23-31)39-36(43-35)12-4-18-41-39)20-26(7-1)28-9-3-11-30(22-28)32-15-17-37-34(24-32)40-38(44-37)13-5-19-42-40/h1-24H.
What are the key properties of 8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine?
8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 580.71 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-[3-([1]benzothiolo[3,2-b]pyridin-8-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 90265541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).