2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile

C48H34N4O2 — CID 89337671

IUPAC2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(C=Cc2ccc(N(c3ccccc3)c3ccc(O)cc3)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C48H34N4O2/c49-33-39-32-38(18-12-36-15-21-44(22-16-36)52(42-9-5-2-6-10-42)46-25-29-48(54)30-26-46)40(34-50)31-37(39)17-11-35-13-19-43(20-14-35)51(41-7-3-1-4-8-41)45-23-27-47(53)28-24-45/h1-32,53-54H
InChIKeyWEBWJBZKYDXXAG-UHFFFAOYSA-N
MW698.83 g/mol
LogP12.12
Rot. Bonds10

About 2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile

2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile (PubChem CID 89337671) has the molecular formula C48H34N4O2 and a molecular weight of 698.83 g/mol. Its IUPAC name is 2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
PubChem CID89337671
Molecular FormulaC48H34N4O2
Molecular Weight698.83 g/mol
Exact Mass698.27
IUPAC Name2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(C=Cc2ccc(N(c3ccccc3)c3ccc(O)cc3)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C48H34N4O2/c49-33-39-32-38(18-12-36-15-21-44(22-16-36)52(42-9-5-2-6-10-42)46-25-29-48(54)30-26-46)40(34-50)31-37(39)17-11-35-13-19-43(20-14-35)51(41-7-3-1-4-8-41)45-23-27-47(53)28-24-45/h1-32,53-54H
InChIKeyWEBWJBZKYDXXAG-UHFFFAOYSA-N
XLogP12.12
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile (CID 89337671) is 2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile is N#Cc1cc(C=Cc2ccc(N(c3ccccc3)c3ccc(O)cc3)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile?
The InChIKey is WEBWJBZKYDXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4O2/c49-33-39-32-38(18-12-36-15-21-44(22-16-36)52(42-9-5-2-6-10-42)46-25-29-48(54)30-26-46)40(34-50)31-37(39)17-11-35-13-19-43(20-14-35)51(41-7-3-1-4-8-41)45-23-27-47(53)28-24-45/h1-32,53-54H.
What are the key properties of 2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile?
2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile has a molecular weight of 698.83 g/mol, XLogP of 12.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-[4-(N-(4-hydroxyphenyl)anilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 89337671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).