4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile

C30H16N2 — CID 71530971

IUPAC4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C#CC#Cc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H16N2/c31-21-25-9-17-29(18-10-25)27-13-5-23(6-14-27)3-1-2-4-24-7-15-28(16-8-24)30-19-11-26(22-32)12-20-30/h5-20H
InChIKeyJZKCQYKNDJGPHA-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.17
Rot. Bonds2

About 4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile

4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile (PubChem CID 71530971) has the molecular formula C30H16N2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile
PubChem CID71530971
Molecular FormulaC30H16N2
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C#CC#Cc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H16N2/c31-21-25-9-17-29(18-10-25)27-13-5-23(6-14-27)3-1-2-4-24-7-15-28(16-8-24)30-19-11-26(22-32)12-20-30/h5-20H
InChIKeyJZKCQYKNDJGPHA-UHFFFAOYSA-N
XLogP6.17
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile (CID 71530971) is 4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(C#CC#Cc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile?
The InChIKey is JZKCQYKNDJGPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2/c31-21-25-9-17-29(18-10-25)27-13-5-23(6-14-27)3-1-2-4-24-7-15-28(16-8-24)30-19-11-26(22-32)12-20-30/h5-20H.
What are the key properties of 4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile?
4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile has a molecular weight of 404.47 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile is sourced from PubChem (CID 71530971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).