2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole

C38H22N2OS2 — CID 70332108

IUPAC2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole
SMILESc1cc(-c2nnc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)o2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C38H22N2OS2/c1-3-19-33-29(13-1)31-17-7-15-27(35(31)42-33)23-9-5-11-25(21-23)37-39-40-38(41-37)26-12-6-10-24(22-26)28-16-8-18-32-30-14-2-4-20-34(30)43-36(28)32/h1-22H
InChIKeyBXMSMDYDAOIKTM-UHFFFAOYSA-N
MW586.74 g/mol
LogP11.47
Rot. Bonds4

About 2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole

2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole (PubChem CID 70332108) has the molecular formula C38H22N2OS2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole
PubChem CID70332108
Molecular FormulaC38H22N2OS2
Molecular Weight586.74 g/mol
Exact Mass586.12
IUPAC Name2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole
SMILESc1cc(-c2nnc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)o2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C38H22N2OS2/c1-3-19-33-29(13-1)31-17-7-15-27(35(31)42-33)23-9-5-11-25(21-23)37-39-40-38(41-37)26-12-6-10-24(22-26)28-16-8-18-32-30-14-2-4-20-34(30)43-36(28)32/h1-22H
InChIKeyBXMSMDYDAOIKTM-UHFFFAOYSA-N
XLogP11.47
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2'-yl)-5-phenyl-1,3,4-oxadiazole
CID 70332039
2,5-bis(2-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole
CID 70332107
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-(3-chlorophenyl)dibenzothiophene
CID 118232411
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2,6-diphenylpyridine
CID 59133526

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole (CID 70332108) is 2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole is c1cc(-c2nnc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)o2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole?
The InChIKey is BXMSMDYDAOIKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2OS2/c1-3-19-33-29(13-1)31-17-7-15-27(35(31)42-33)23-9-5-11-25(21-23)37-39-40-38(41-37)26-12-6-10-24(22-26)28-16-8-18-32-30-14-2-4-20-34(30)43-36(28)32/h1-22H.
What are the key properties of 2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole?
2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole has a molecular weight of 586.74 g/mol, XLogP of 11.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 70332108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).