4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile

C32H16N4O — CID 91213540

IUPAC4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile
SMILESC#Cc1cccc(-c2cc(C#N)ccc2-c2nnoc2-c2ccc(C#N)cc2-c2cccc(C#C)c2)c1
InChIInChI=1S/C32H16N4O/c1-3-21-7-5-9-25(15-21)29-17-23(19-33)11-13-27(29)31-32(37-36-35-31)28-14-12-24(20-34)18-30(28)26-10-6-8-22(4-2)16-26/h1-2,5-18H
InChIKeyWNWQYMXPJJHCGJ-UHFFFAOYSA-N
MW472.51 g/mol
LogP6.44
Rot. Bonds4

About 4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile

4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile (PubChem CID 91213540) has the molecular formula C32H16N4O and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile
PubChem CID91213540
Molecular FormulaC32H16N4O
Molecular Weight472.51 g/mol
Exact Mass472.13
IUPAC Name4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile
SMILESC#Cc1cccc(-c2cc(C#N)ccc2-c2nnoc2-c2ccc(C#N)cc2-c2cccc(C#C)c2)c1
InChIInChI=1S/C32H16N4O/c1-3-21-7-5-9-25(15-21)29-17-23(19-33)11-13-27(29)31-32(37-36-35-31)28-14-12-24(20-34)18-30(28)26-10-6-8-22(4-2)16-26/h1-2,5-18H
InChIKeyWNWQYMXPJJHCGJ-UHFFFAOYSA-N
XLogP6.44
TPSA86.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile?
The IUPAC name of 4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile (CID 91213540) is 4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile.
What is the SMILES notation for 4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile?
The canonical SMILES for 4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile is C#Cc1cccc(-c2cc(C#N)ccc2-c2nnoc2-c2ccc(C#N)cc2-c2cccc(C#C)c2)c1.
What is the InChIKey of 4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile?
The InChIKey is WNWQYMXPJJHCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4O/c1-3-21-7-5-9-25(15-21)29-17-23(19-33)11-13-27(29)31-32(37-36-35-31)28-14-12-24(20-34)18-30(28)26-10-6-8-22(4-2)16-26/h1-2,5-18H.
What are the key properties of 4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile?
4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile has a molecular weight of 472.51 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-cyano-2-(3-ethynylphenyl)phenyl]oxadiazol-4-yl]-3-(3-ethynylphenyl)benzonitrile is sourced from PubChem (CID 91213540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).