3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile

C36H42N2O — CID 70521482

IUPAC3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile
SMILESCCCCCCCOc1ccc(-c2cc(-c3ccc(C4CCC(CCC)CC4)cc3)cc(C#N)c2C#N)cc1
InChIInChI=1S/C36H42N2O/c1-3-5-6-7-8-22-39-34-20-18-31(19-21-34)35-24-32(23-33(25-37)36(35)26-38)30-16-14-29(15-17-30)28-12-10-27(9-4-2)11-13-28/h14-21,23-24,27-28H,3-13,22H2,1-2H3
InChIKeyKGVGEOPXOHOCPX-UHFFFAOYSA-N
MW518.75 g/mol
LogP10.19
Rot. Bonds12

About 3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile

3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile (PubChem CID 70521482) has the molecular formula C36H42N2O and a molecular weight of 518.75 g/mol. Its IUPAC name is 3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile
PubChem CID70521482
Molecular FormulaC36H42N2O
Molecular Weight518.75 g/mol
Exact Mass518.33
IUPAC Name3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile
SMILESCCCCCCCOc1ccc(-c2cc(-c3ccc(C4CCC(CCC)CC4)cc3)cc(C#N)c2C#N)cc1
InChIInChI=1S/C36H42N2O/c1-3-5-6-7-8-22-39-34-20-18-31(19-21-34)35-24-32(23-33(25-37)36(35)26-38)30-16-14-29(15-17-30)28-12-10-27(9-4-2)11-13-28/h14-21,23-24,27-28H,3-13,22H2,1-2H3
InChIKeyKGVGEOPXOHOCPX-UHFFFAOYSA-N
XLogP10.19
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
4-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile
CID 22590745
6-[4-(4-propylcyclohexyl)phenoxy]hexan-1-ol
CID 67066834
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]octan-1-ol
CID 154928109
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763

Frequently Asked Questions

What is the IUPAC name of 3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile (CID 70521482) is 3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile is CCCCCCCOc1ccc(-c2cc(-c3ccc(C4CCC(CCC)CC4)cc3)cc(C#N)c2C#N)cc1.
What is the InChIKey of 3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile?
The InChIKey is KGVGEOPXOHOCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O/c1-3-5-6-7-8-22-39-34-20-18-31(19-21-34)35-24-32(23-33(25-37)36(35)26-38)30-16-14-29(15-17-30)28-12-10-27(9-4-2)11-13-28/h14-21,23-24,27-28H,3-13,22H2,1-2H3.
What are the key properties of 3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile?
3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile has a molecular weight of 518.75 g/mol, XLogP of 10.19, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptoxyphenyl)-5-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 70521482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).