4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile

C48H81NO2Si — CID 132556017

IUPAC4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile
SMILESC#Cc1cc(OCC(CCCCCC)CCCCCCCC)c(C#C[Si](C)(C)CCCC#N)cc1OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H81NO2Si/c1-8-13-17-21-23-27-33-43(31-25-19-15-10-3)41-50-47-40-46(35-38-52(6,7)37-30-29-36-49)48(39-45(47)12-5)51-42-44(32-26-20-16-11-4)34-28-24-22-18-14-9-2/h5,39-40,43-44H,8-11,13-34,37,41-42H2,1-4,6-7H3
InChIKeyTUUXTTWUVHRLCP-UHFFFAOYSA-N
MW732.27 g/mol
LogP15.00
Rot. Bonds33

About 4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile

4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile (PubChem CID 132556017) has the molecular formula C48H81NO2Si and a molecular weight of 732.27 g/mol. Its IUPAC name is 4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile.

Molecular Properties

Compound Name4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile
PubChem CID132556017
Molecular FormulaC48H81NO2Si
Molecular Weight732.27 g/mol
Exact Mass731.60
IUPAC Name4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile
SMILESC#Cc1cc(OCC(CCCCCC)CCCCCCCC)c(C#C[Si](C)(C)CCCC#N)cc1OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H81NO2Si/c1-8-13-17-21-23-27-33-43(31-25-19-15-10-3)41-50-47-40-46(35-38-52(6,7)37-30-29-36-49)48(39-45(47)12-5)51-42-44(32-26-20-16-11-4)34-28-24-22-18-14-9-2/h5,39-40,43-44H,8-11,13-34,37,41-42H2,1-4,6-7H3
InChIKeyTUUXTTWUVHRLCP-UHFFFAOYSA-N
XLogP15.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.27
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene
CID 102237958
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
4-[2-[4-[2-[7-[2-[4-[2-[3-cyanopropyl-di(propan-2-yl)silyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-9-[4-[4-[2-(4-ethynyl-2,5-dioctoxyphenyl)ethynyl]phenyl]phenyl]carbazol-2-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl-di(propan-2-yl)silyl]butanenitrile
CID 71695570
1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
CID 45140994
4-[2-[4-[2-[3-cyanopropyl(dimethyl)silyl]ethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile
CID 10571600
6-hexyltridecanenitrile
CID 129015600
1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene
CID 102274732
4-[2-[2-methoxy-5-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-dimethylsilyl]butanenitrile
CID 10527602
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
5-(2-cyanoethoxymethyl)decanenitrile
CID 166999633
2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile?
The IUPAC name of 4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile (CID 132556017) is 4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile.
What is the SMILES notation for 4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile?
The canonical SMILES for 4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile is C#Cc1cc(OCC(CCCCCC)CCCCCCCC)c(C#C[Si](C)(C)CCCC#N)cc1OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile?
The InChIKey is TUUXTTWUVHRLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H81NO2Si/c1-8-13-17-21-23-27-33-43(31-25-19-15-10-3)41-50-47-40-46(35-38-52(6,7)37-30-29-36-49)48(39-45(47)12-5)51-42-44(32-26-20-16-11-4)34-28-24-22-18-14-9-2/h5,39-40,43-44H,8-11,13-34,37,41-42H2,1-4,6-7H3.
What are the key properties of 4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile?
4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile has a molecular weight of 732.27 g/mol, XLogP of 15.00, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-ethynyl-2,5-bis(2-hexyldecoxy)phenyl]ethynyl-dimethylsilyl]butanenitrile is sourced from PubChem (CID 132556017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).