2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile

C38H42N2O2S — CID 101215510

IUPAC2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile
SMILESCCCCCCCCOc1ccc(C#Cc2sc(C#Cc3ccc(OCCCCCCCC)cc3)c(C#N)c2C#N)cc1
InChIInChI=1S/C38H42N2O2S/c1-3-5-7-9-11-13-27-41-33-21-15-31(16-22-33)19-25-37-35(29-39)36(30-40)38(43-37)26-20-32-17-23-34(24-18-32)42-28-14-12-10-8-6-4-2/h15-18,21-24H,3-14,27-28H2,1-2H3
InChIKeyAQXMNJYLAQCORV-UHFFFAOYSA-N
MW590.83 g/mol
LogP9.77
Rot. Bonds16

About 2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile

2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile (PubChem CID 101215510) has the molecular formula C38H42N2O2S and a molecular weight of 590.83 g/mol. Its IUPAC name is 2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile
PubChem CID101215510
Molecular FormulaC38H42N2O2S
Molecular Weight590.83 g/mol
Exact Mass590.30
IUPAC Name2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile
SMILESCCCCCCCCOc1ccc(C#Cc2sc(C#Cc3ccc(OCCCCCCCC)cc3)c(C#N)c2C#N)cc1
InChIInChI=1S/C38H42N2O2S/c1-3-5-7-9-11-13-27-41-33-21-15-31(16-22-33)19-25-37-35(29-39)36(30-40)38(43-37)26-20-32-17-23-34(24-18-32)42-28-14-12-10-8-6-4-2/h15-18,21-24H,3-14,27-28H2,1-2H3
InChIKeyAQXMNJYLAQCORV-UHFFFAOYSA-N
XLogP9.77
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.83
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
4-decoxybenzonitrile
CID 19021371
3-(4-heptoxyphenyl)prop-2-ynenitrile
CID 70500361
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
[4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate
CID 101215506
2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene
CID 58721131
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile?
The IUPAC name of 2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile (CID 101215510) is 2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile?
The canonical SMILES for 2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile is CCCCCCCCOc1ccc(C#Cc2sc(C#Cc3ccc(OCCCCCCCC)cc3)c(C#N)c2C#N)cc1.
What is the InChIKey of 2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile?
The InChIKey is AQXMNJYLAQCORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O2S/c1-3-5-7-9-11-13-27-41-33-21-15-31(16-22-33)19-25-37-35(29-39)36(30-40)38(43-37)26-20-32-17-23-34(24-18-32)42-28-14-12-10-8-6-4-2/h15-18,21-24H,3-14,27-28H2,1-2H3.
What are the key properties of 2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile?
2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile has a molecular weight of 590.83 g/mol, XLogP of 9.77, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile is sourced from PubChem (CID 101215510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).