4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile

C52H52N2O4 — CID 15322371

IUPAC4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCOc3ccc(-c4ccc(OCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H52N2O4/c53-39-41-11-15-43(16-12-41)45-19-27-49(28-20-45)55-35-7-3-1-5-9-37-57-51-31-23-47(24-32-51)48-25-33-52(34-26-48)58-38-10-6-2-4-8-36-56-50-29-21-46(22-30-50)44-17-13-42(40-54)14-18-44/h11-34H,1-10,35-38H2
InChIKeyKIXKULVSLUODAB-UHFFFAOYSA-N
MW769.00 g/mol
LogP13.25
Rot. Bonds23

About 4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile (PubChem CID 15322371) has the molecular formula C52H52N2O4 and a molecular weight of 769.00 g/mol. Its IUPAC name is 4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
PubChem CID15322371
Molecular FormulaC52H52N2O4
Molecular Weight769.00 g/mol
Exact Mass768.39
IUPAC Name4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCOc3ccc(-c4ccc(OCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H52N2O4/c53-39-41-11-15-43(16-12-41)45-19-27-49(28-20-45)55-35-7-3-1-5-9-37-57-51-31-23-47(24-32-51)48-25-33-52(34-26-48)58-38-10-6-2-4-8-36-56-50-29-21-46(22-30-50)44-17-13-42(40-54)14-18-44/h11-34H,1-10,35-38H2
InChIKeyKIXKULVSLUODAB-UHFFFAOYSA-N
XLogP13.25
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.00
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
CID 86004959
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-decoxybenzonitrile
CID 19021371
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-[4-[10-[dimethyl(trimethylsilyl)silyl]decoxy]phenyl]benzonitrile
CID 102198253
4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
CID 100919075
4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile
CID 100997509

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile (CID 15322371) is 4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCCCCCOc3ccc(-c4ccc(OCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile?
The InChIKey is KIXKULVSLUODAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N2O4/c53-39-41-11-15-43(16-12-41)45-19-27-49(28-20-45)55-35-7-3-1-5-9-37-57-51-31-23-47(24-32-51)48-25-33-52(34-26-48)58-38-10-6-2-4-8-36-56-50-29-21-46(22-30-50)44-17-13-42(40-54)14-18-44/h11-34H,1-10,35-38H2.
What are the key properties of 4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile?
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile has a molecular weight of 769.00 g/mol, XLogP of 13.25, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile is sourced from PubChem (CID 15322371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).