4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile

C56H72F2N4O — CID 70350215

IUPAC4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile
SMILESCCCCCCCCCc1ccc(C2CCC(Cc3c(Oc4ccc(C#N)c(F)c4CC4CCC(c5ccc(CCCCCCCCC)cn5)CC4)ccc(C#N)c3F)CC2)nc1
InChIInChI=1S/C56H72F2N4O/c1-3-5-7-9-11-13-15-17-43-23-31-51(61-39-43)45-25-19-41(20-26-45)35-49-53(33-29-47(37-59)55(49)57)63-54-34-30-48(38-60)56(58)50(54)36-42-21-27-46(28-22-42)52-32-24-44(40-62-52)18-16-14-12-10-8-6-4-2/h23-24,29-34,39-42,45-46H,3-22,25-28,35-36H2,1-2H3
InChIKeyZFWDYUQYSYVJFO-UHFFFAOYSA-N
MW855.21 g/mol
LogP15.91
Rot. Bonds24

About 4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile

4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile (PubChem CID 70350215) has the molecular formula C56H72F2N4O and a molecular weight of 855.21 g/mol. Its IUPAC name is 4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile
PubChem CID70350215
Molecular FormulaC56H72F2N4O
Molecular Weight855.21 g/mol
Exact Mass854.57
IUPAC Name4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile
SMILESCCCCCCCCCc1ccc(C2CCC(Cc3c(Oc4ccc(C#N)c(F)c4CC4CCC(c5ccc(CCCCCCCCC)cn5)CC4)ccc(C#N)c3F)CC2)nc1
InChIInChI=1S/C56H72F2N4O/c1-3-5-7-9-11-13-15-17-43-23-31-51(61-39-43)45-25-19-41(20-26-45)35-49-53(33-29-47(37-59)55(49)57)63-54-34-30-48(38-60)56(58)50(54)36-42-21-27-46(28-22-42)52-32-24-44(40-62-52)18-16-14-12-10-8-6-4-2/h23-24,29-34,39-42,45-46H,3-22,25-28,35-36H2,1-2H3
InChIKeyZFWDYUQYSYVJFO-UHFFFAOYSA-N
XLogP15.91
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.21
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile with MolForge

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Related Compounds

5-heptyl-2-[4-(4-heptylcyclohexyl)cyclohexyl]pyridine;5-heptyl-2-[4-(4-hexylcyclohexyl)cyclohexyl]pyridine
CID 70426657
5-nonyl-2-[4-[[2-[2-[[4-(5-nonylpyrimidin-2-yl)cyclohexyl]methyl]-4-pentylphenoxy]-5-pentylphenyl]methyl]cyclohexyl]pyrimidine
CID 88638227
4-[[4-(5-hexylpyrimidin-2-yl)cyclohexyl]methoxy]benzene-1,2-dicarbonitrile
CID 70427179
4-[[4-(5-dodecylpyrimidin-2-yl)cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 21288730
5-pentyl-2-[4-[[5-pentyl-2-[4-pentyl-2-[[4-(5-pentylpyrimidin-2-yl)cyclohexyl]methyl]phenoxy]phenyl]methyl]cyclohexyl]pyrimidine
CID 70402220
4-[[4-(5-ethyl-2-pyridinyl)cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 70350329
5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine
CID 139626585
2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile
CID 23051969
5-(4-hexylphenyl)-2-(4-octylcyclohexyl)pyridine
CID 19858862
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile?
The IUPAC name of 4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile (CID 70350215) is 4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile.
What is the SMILES notation for 4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile?
The canonical SMILES for 4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile is CCCCCCCCCc1ccc(C2CCC(Cc3c(Oc4ccc(C#N)c(F)c4CC4CCC(c5ccc(CCCCCCCCC)cn5)CC4)ccc(C#N)c3F)CC2)nc1.
What is the InChIKey of 4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile?
The InChIKey is ZFWDYUQYSYVJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72F2N4O/c1-3-5-7-9-11-13-15-17-43-23-31-51(61-39-43)45-25-19-41(20-26-45)35-49-53(33-29-47(37-59)55(49)57)63-54-34-30-48(38-60)56(58)50(54)36-42-21-27-46(28-22-42)52-32-24-44(40-62-52)18-16-14-12-10-8-6-4-2/h23-24,29-34,39-42,45-46H,3-22,25-28,35-36H2,1-2H3.
What are the key properties of 4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile?
4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile has a molecular weight of 855.21 g/mol, XLogP of 15.91, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-fluoro-2-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]phenoxy]-2-fluoro-3-[[4-(5-nonyl-2-pyridinyl)cyclohexyl]methyl]benzonitrile is sourced from PubChem (CID 70350215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).