3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one

C45H28N4O3 — CID 102339138

IUPAC3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccc(-c3ccc(-c4nnco4)cc3)cc2)C(c2ccc(-c3ccc(-c4nnco4)cc3)cc2)=C1c1ccccc1
InChIInChI=1S/C45H28N4O3/c50-43-41(33-7-3-1-4-8-33)39(35-19-11-29(12-20-35)31-15-23-37(24-16-31)44-48-46-27-51-44)40(42(43)34-9-5-2-6-10-34)36-21-13-30(14-22-36)32-17-25-38(26-18-32)45-49-47-28-52-45/h1-28H
InChIKeyYOJHAHFXVAZOBL-UHFFFAOYSA-N
MW672.74 g/mol
LogP10.23
Rot. Bonds8

About 3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one

3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one (PubChem CID 102339138) has the molecular formula C45H28N4O3 and a molecular weight of 672.74 g/mol. Its IUPAC name is 3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
PubChem CID102339138
Molecular FormulaC45H28N4O3
Molecular Weight672.74 g/mol
Exact Mass672.22
IUPAC Name3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccc(-c3ccc(-c4nnco4)cc3)cc2)C(c2ccc(-c3ccc(-c4nnco4)cc3)cc2)=C1c1ccccc1
InChIInChI=1S/C45H28N4O3/c50-43-41(33-7-3-1-4-8-33)39(35-19-11-29(12-20-35)31-15-23-37(24-16-31)44-48-46-27-51-44)40(42(43)34-9-5-2-6-10-34)36-21-13-30(14-22-36)32-17-25-38(26-18-32)45-49-47-28-52-45/h1-28H
InChIKeyYOJHAHFXVAZOBL-UHFFFAOYSA-N
XLogP10.23
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one?
The IUPAC name of 3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one (CID 102339138) is 3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one is O=C1C(c2ccccc2)=C(c2ccc(-c3ccc(-c4nnco4)cc3)cc2)C(c2ccc(-c3ccc(-c4nnco4)cc3)cc2)=C1c1ccccc1.
What is the InChIKey of 3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one?
The InChIKey is YOJHAHFXVAZOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O3/c50-43-41(33-7-3-1-4-8-33)39(35-19-11-29(12-20-35)31-15-23-37(24-16-31)44-48-46-27-51-44)40(42(43)34-9-5-2-6-10-34)36-21-13-30(14-22-36)32-17-25-38(26-18-32)45-49-47-28-52-45/h1-28H.
What are the key properties of 3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one?
3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one has a molecular weight of 672.74 g/mol, XLogP of 10.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[4-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 102339138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).