2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile

C26H32N2O2 — CID 102327271

IUPAC2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile
SMILESCCCCCCOc1ccc(OCCCCCC)c(-c2cc(C#N)ccc2C#N)c1
InChIInChI=1S/C26H32N2O2/c1-3-5-7-9-15-29-23-13-14-26(30-16-10-8-6-4-2)25(18-23)24-17-21(19-27)11-12-22(24)20-28/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyPLLYOCLXBJSURC-UHFFFAOYSA-N
MW404.55 g/mol
LogP7.02
Rot. Bonds13

About 2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile

2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile (PubChem CID 102327271) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile
PubChem CID102327271
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile
SMILESCCCCCCOc1ccc(OCCCCCC)c(-c2cc(C#N)ccc2C#N)c1
InChIInChI=1S/C26H32N2O2/c1-3-5-7-9-15-29-23-13-14-26(30-16-10-8-6-4-2)25(18-23)24-17-21(19-27)11-12-22(24)20-28/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyPLLYOCLXBJSURC-UHFFFAOYSA-N
XLogP7.02
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-decoxybenzonitrile
CID 19021371
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CID 23118700
5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile
CID 134420906
3-bromo-4-octoxybenzonitrile
CID 82797429
2-chloro-4-decoxybenzonitrile
CID 102724082
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
2-bromo-4-hexoxybenzonitrile
CID 107276962
3-fluoro-4-nonoxybenzonitrile
CID 107670423
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
5-dodecoxy-2-hydroxybenzonitrile
CID 169297905
6,7-didodecoxytriphenylene-2,11-dicarbonitrile
CID 101498904
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile (CID 102327271) is 2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile is CCCCCCOc1ccc(OCCCCCC)c(-c2cc(C#N)ccc2C#N)c1.
What is the InChIKey of 2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile?
The InChIKey is PLLYOCLXBJSURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-3-5-7-9-15-29-23-13-14-26(30-16-10-8-6-4-2)25(18-23)24-17-21(19-27)11-12-22(24)20-28/h11-14,17-18H,3-10,15-16H2,1-2H3.
What are the key properties of 2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile?
2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile has a molecular weight of 404.55 g/mol, XLogP of 7.02, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 102327271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).