4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile

C32H36N2O2 — CID 86054718

IUPAC4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
SMILESCCCCCCOc1cc(-c2ccc(C#N)cc2)c(OCCCCCC)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C32H36N2O2/c1-3-5-7-9-19-35-31-21-30(28-17-13-26(24-34)14-18-28)32(36-20-10-8-6-4-2)22-29(31)27-15-11-25(23-33)12-16-27/h11-18,21-22H,3-10,19-20H2,1-2H3
InChIKeyCVEFFQIBWCWMQT-UHFFFAOYSA-N
MW480.65 g/mol
LogP8.68
Rot. Bonds14

About 4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile

4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile (PubChem CID 86054718) has the molecular formula C32H36N2O2 and a molecular weight of 480.65 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
PubChem CID86054718
Molecular FormulaC32H36N2O2
Molecular Weight480.65 g/mol
Exact Mass480.28
IUPAC Name4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
SMILESCCCCCCOc1cc(-c2ccc(C#N)cc2)c(OCCCCCC)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C32H36N2O2/c1-3-5-7-9-19-35-31-21-30(28-17-13-26(24-34)14-18-28)32(36-20-10-8-6-4-2)22-29(31)27-15-11-25(23-33)12-16-27/h11-18,21-22H,3-10,19-20H2,1-2H3
InChIKeyCVEFFQIBWCWMQT-UHFFFAOYSA-N
XLogP8.68
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 58.68
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

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3-fluoro-4-nonoxybenzonitrile
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4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
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[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
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4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile?
The IUPAC name of 4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile (CID 86054718) is 4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile is CCCCCCOc1cc(-c2ccc(C#N)cc2)c(OCCCCCC)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile?
The InChIKey is CVEFFQIBWCWMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2/c1-3-5-7-9-19-35-31-21-30(28-17-13-26(24-34)14-18-28)32(36-20-10-8-6-4-2)22-29(31)27-15-11-25(23-33)12-16-27/h11-18,21-22H,3-10,19-20H2,1-2H3.
What are the key properties of 4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile?
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile has a molecular weight of 480.65 g/mol, XLogP of 8.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile is sourced from PubChem (CID 86054718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).