2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole

C40H26N2O3 — CID 70332227

IUPAC2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole
SMILESCc1cccc2c1oc1c(-c3ccc(-c4nnc(-c5ccc(-c6cccc7c6oc6c(C)cccc67)cc5)o4)cc3)cccc12
InChIInChI=1S/C40H26N2O3/c1-23-7-3-11-31-33-13-5-9-29(37(33)43-35(23)31)25-15-19-27(20-16-25)39-41-42-40(45-39)28-21-17-26(18-22-28)30-10-6-14-34-32-12-4-8-24(2)36(32)44-38(30)34/h3-22H,1-2H3
InChIKeyYSVLPNOBYRIWLQ-UHFFFAOYSA-N
MW582.66 g/mol
LogP11.15
Rot. Bonds4

About 2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole

2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 70332227) has the molecular formula C40H26N2O3 and a molecular weight of 582.66 g/mol. Its IUPAC name is 2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole
PubChem CID70332227
Molecular FormulaC40H26N2O3
Molecular Weight582.66 g/mol
Exact Mass582.19
IUPAC Name2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole
SMILESCc1cccc2c1oc1c(-c3ccc(-c4nnc(-c5ccc(-c6cccc7c6oc6c(C)cccc67)cc5)o4)cc3)cccc12
InChIInChI=1S/C40H26N2O3/c1-23-7-3-11-31-33-13-5-9-29(37(33)43-35(23)31)25-15-19-27(20-16-25)39-41-42-40(45-39)28-21-17-26(18-22-28)30-10-6-14-34-32-12-4-8-24(2)36(32)44-38(30)34/h3-22H,1-2H3
InChIKeyYSVLPNOBYRIWLQ-UHFFFAOYSA-N
XLogP11.15
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole (CID 70332227) is 2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole is Cc1cccc2c1oc1c(-c3ccc(-c4nnc(-c5ccc(-c6cccc7c6oc6c(C)cccc67)cc5)o4)cc3)cccc12.
What is the InChIKey of 2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is YSVLPNOBYRIWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2O3/c1-23-7-3-11-31-33-13-5-9-29(37(33)43-35(23)31)25-15-19-27(20-16-25)39-41-42-40(45-39)28-21-17-26(18-22-28)30-10-6-14-34-32-12-4-8-24(2)36(32)44-38(30)34/h3-22H,1-2H3.
What are the key properties of 2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole?
2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 582.66 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 70332227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).