4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline

C57H84N4 — CID 132600839

IUPAC4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline
SMILESC=Cc1ccc(Cn2cc(-c3ccc(C#Cc4ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc4)cc3)nn2)cc1
InChIInChI=1S/C57H84N4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-47-60(48-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)56-45-41-53(42-46-56)36-35-52-39-43-55(44-40-52)57-50-61(59-58-57)49-54-37-33-51(6-3)34-38-54/h6,33-34,37-46,50H,3-5,7-32,47-49H2,1-2H3
InChIKeyXMCKKYHGCSVPSG-UHFFFAOYSA-N
MW825.33 g/mol
LogP16.81
Rot. Bonds35

About 4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline

4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline (PubChem CID 132600839) has the molecular formula C57H84N4 and a molecular weight of 825.33 g/mol. Its IUPAC name is 4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline.

Molecular Properties

Compound Name4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline
PubChem CID132600839
Molecular FormulaC57H84N4
Molecular Weight825.33 g/mol
Exact Mass824.67
IUPAC Name4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline
SMILESC=Cc1ccc(Cn2cc(-c3ccc(C#Cc4ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc4)cc3)nn2)cc1
InChIInChI=1S/C57H84N4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-47-60(48-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)56-45-41-53(42-46-56)36-35-52-39-43-55(44-40-52)57-50-61(59-58-57)49-54-37-33-51(6-3)34-38-54/h6,33-34,37-46,50H,3-5,7-32,47-49H2,1-2H3
InChIKeyXMCKKYHGCSVPSG-UHFFFAOYSA-N
XLogP16.81
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.33
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline?
The IUPAC name of 4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline (CID 132600839) is 4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline.
What is the SMILES notation for 4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline?
The canonical SMILES for 4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline is C=Cc1ccc(Cn2cc(-c3ccc(C#Cc4ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc4)cc3)nn2)cc1.
What is the InChIKey of 4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline?
The InChIKey is XMCKKYHGCSVPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H84N4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-47-60(48-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)56-45-41-53(42-46-56)36-35-52-39-43-55(44-40-52)57-50-61(59-58-57)49-54-37-33-51(6-3)34-38-54/h6,33-34,37-46,50H,3-5,7-32,47-49H2,1-2H3.
What are the key properties of 4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline?
4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline has a molecular weight of 825.33 g/mol, XLogP of 16.81, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-[(4-ethenylphenyl)methyl]triazol-4-yl]phenyl]ethynyl]-N,N-dihexadecylaniline is sourced from PubChem (CID 132600839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).