4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile

C28H34N4O — CID 101187241

IUPAC4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile
SMILESN#Cc1ccc(/N=N/c2ccc(OCCCCCCCCCCCn3cccc3)cc2)cc1
InChIInChI=1S/C28H34N4O/c29-24-25-12-14-26(15-13-25)30-31-27-16-18-28(19-17-27)33-23-11-7-5-3-1-2-4-6-8-20-32-21-9-10-22-32/h9-10,12-19,21-22H,1-8,11,20,23H2/b31-30+
InChIKeyISILOXHZCFLVNI-NVQSTNCTSA-N
MW442.61 g/mol
LogP8.37
Rot. Bonds15

About 4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile

4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile (PubChem CID 101187241) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile
PubChem CID101187241
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile
SMILESN#Cc1ccc(/N=N/c2ccc(OCCCCCCCCCCCn3cccc3)cc2)cc1
InChIInChI=1S/C28H34N4O/c29-24-25-12-14-26(15-13-25)30-31-27-16-18-28(19-17-27)33-23-11-7-5-3-1-2-4-6-8-20-32-21-9-10-22-32/h9-10,12-19,21-22H,1-8,11,20,23H2/b31-30+
InChIKeyISILOXHZCFLVNI-NVQSTNCTSA-N
XLogP8.37
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(8-imidazol-1-yloctoxy)phenyl]diazenyl]benzonitrile
CID 101189546
4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
CID 102123942
4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
CID 100923837
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
CID 102123938
4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzonitrile
CID 122177778
4-decoxybenzonitrile
CID 19021371
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
8-[4-[(4-cyanophenyl)diazenyl]phenoxy]octyl 2-bromo-2,4,4-trimethyl-5-oxohexanoate
CID 88886811
4-[[2,4-bis(6-ethenoxyhexoxy)phenyl]diazenyl]benzonitrile
CID 101272937
6-(4-cyanophenoxy)hexanoic acid
CID 22388922

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile?
The IUPAC name of 4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile (CID 101187241) is 4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile is N#Cc1ccc(/N=N/c2ccc(OCCCCCCCCCCCn3cccc3)cc2)cc1.
What is the InChIKey of 4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile?
The InChIKey is ISILOXHZCFLVNI-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H34N4O/c29-24-25-12-14-26(15-13-25)30-31-27-16-18-28(19-17-27)33-23-11-7-5-3-1-2-4-6-8-20-32-21-9-10-22-32/h9-10,12-19,21-22H,1-8,11,20,23H2/b31-30+.
What are the key properties of 4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile?
4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile has a molecular weight of 442.61 g/mol, XLogP of 8.37, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile is sourced from PubChem (CID 101187241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).