4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile

C39H57NO2 — CID 122400688

IUPAC4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#N)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C39H57NO2/c1-3-5-7-9-11-13-15-17-19-21-31-41-38-30-29-36(26-23-35-24-27-37(34-40)28-25-35)33-39(38)42-32-22-20-18-16-14-12-10-8-6-4-2/h24-25,27-30,33H,3-22,31-32H2,1-2H3
InChIKeyKTEYORJHQGJZBC-UHFFFAOYSA-N
MW571.89 g/mol
LogP11.56
Rot. Bonds24

About 4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile

4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile (PubChem CID 122400688) has the molecular formula C39H57NO2 and a molecular weight of 571.89 g/mol. Its IUPAC name is 4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
PubChem CID122400688
Molecular FormulaC39H57NO2
Molecular Weight571.89 g/mol
Exact Mass571.44
IUPAC Name4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#N)cc2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C39H57NO2/c1-3-5-7-9-11-13-15-17-19-21-31-41-38-30-29-36(26-23-35-24-27-37(34-40)28-25-35)33-39(38)42-32-22-20-18-16-14-12-10-8-6-4-2/h24-25,27-30,33H,3-22,31-32H2,1-2H3
InChIKeyKTEYORJHQGJZBC-UHFFFAOYSA-N
XLogP11.56
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.89
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-hexoxybenzonitrile
CID 20993567
4-ethynyl-1,2-di(nonoxy)benzene
CID 15534924
6,7-didodecoxytriphenylene-2,11-dicarbonitrile
CID 101498904
3-bromo-4-octoxybenzonitrile
CID 82797429
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-decoxybenzonitrile
CID 19021371
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
CID 59861149
4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
CID 102253099
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile?
The IUPAC name of 4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile (CID 122400688) is 4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile?
The canonical SMILES for 4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#N)cc2)cc1OCCCCCCCCCCCC.
What is the InChIKey of 4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile?
The InChIKey is KTEYORJHQGJZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57NO2/c1-3-5-7-9-11-13-15-17-19-21-31-41-38-30-29-36(26-23-35-24-27-37(34-40)28-25-35)33-39(38)42-32-22-20-18-16-14-12-10-8-6-4-2/h24-25,27-30,33H,3-22,31-32H2,1-2H3.
What are the key properties of 4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile?
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile has a molecular weight of 571.89 g/mol, XLogP of 11.56, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile is sourced from PubChem (CID 122400688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).