4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile

C78H88N2O8 — CID 102084171

IUPAC4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCOc3ccccc3OCCCCCCCOc3ccc(-c4ccc(OCCCCCCCOc5ccccc5OCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C78H88N2O8/c79-61-63-29-33-65(34-30-63)67-37-45-71(46-38-67)81-53-17-5-1-9-21-57-85-75-25-13-15-27-77(75)87-59-23-11-3-7-19-55-83-73-49-41-69(42-50-73)70-43-51-74(52-44-70)84-56-20-8-4-12-24-60-88-78-28-16-14-26-76(78)86-58-22-10-2-6-18-54-82-72-47-39-68(40-48-72)66-35-31-64(62-80)32-36-66/h13-16,25-52H,1-12,17-24,53-60H2
InChIKeyBTQKQCGTTZJWOZ-UHFFFAOYSA-N
MW1181.57 g/mol
LogP20.06
Rot. Bonds43

About 4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile

4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile (PubChem CID 102084171) has the molecular formula C78H88N2O8 and a molecular weight of 1181.57 g/mol. Its IUPAC name is 4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
PubChem CID102084171
Molecular FormulaC78H88N2O8
Molecular Weight1181.57 g/mol
Exact Mass1180.65
IUPAC Name4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCOc3ccccc3OCCCCCCCOc3ccc(-c4ccc(OCCCCCCCOc5ccccc5OCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C78H88N2O8/c79-61-63-29-33-65(34-30-63)67-37-45-71(46-38-67)81-53-17-5-1-9-21-57-85-75-25-13-15-27-77(75)87-59-23-11-3-7-19-55-83-73-49-41-69(42-50-73)70-43-51-74(52-44-70)84-56-20-8-4-12-24-60-88-78-28-16-14-26-76(78)86-58-22-10-2-6-18-54-82-72-47-39-68(40-48-72)66-35-31-64(62-80)32-36-66/h13-16,25-52H,1-12,17-24,53-60H2
InChIKeyBTQKQCGTTZJWOZ-UHFFFAOYSA-N
XLogP20.06
TPSA121.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds43
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.57
LogP ≤ 520.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile with MolForge

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Related Compounds

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile
CID 53496140
4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
CID 86004959
bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate
CID 102413908
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
4-decoxybenzonitrile
CID 19021371
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-[4-[10-[dimethyl(trimethylsilyl)silyl]decoxy]phenyl]benzonitrile
CID 102198253

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile?
The IUPAC name of 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) is 4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCCCCCOc3ccccc3OCCCCCCCOc3ccc(-c4ccc(OCCCCCCCOc5ccccc5OCCCCCCCOc5ccc(-c6ccc(C#N)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile?
The InChIKey is BTQKQCGTTZJWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H88N2O8/c79-61-63-29-33-65(34-30-63)67-37-45-71(46-38-67)81-53-17-5-1-9-21-57-85-75-25-13-15-27-77(75)87-59-23-11-3-7-19-55-83-73-49-41-69(42-50-73)70-43-51-74(52-44-70)84-56-20-8-4-12-24-60-88-78-28-16-14-26-76(78)86-58-22-10-2-6-18-54-82-72-47-39-68(40-48-72)66-35-31-64(62-80)32-36-66/h13-16,25-52H,1-12,17-24,53-60H2.
What are the key properties of 4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile?
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile has a molecular weight of 1181.57 g/mol, XLogP of 20.06, 43 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile is sourced from PubChem (CID 102084171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).