ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile

C56H48N6O4 — CID 139144298

IUPACethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
SMILESCCO.CCO.CCO.CCO.N#Cc1ccc(-c2c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C48H24N6.4C2H6O/c49-25-31-1-13-37(14-2-31)43-44(38-15-3-32(26-50)4-16-38)46(40-19-7-34(28-52)8-20-40)48(42-23-11-36(30-54)12-24-42)47(41-21-9-35(29-53)10-22-41)45(43)39-17-5-33(27-51)6-18-39;4*1-2-3/h1-24H;4*3H,2H2,1H3
InChIKeyZRGLFOSQPAJFNE-UHFFFAOYSA-N
MW869.04 g/mol
LogP10.91
Rot. Bonds6

About ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile

ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile (PubChem CID 139144298) has the molecular formula C56H48N6O4 and a molecular weight of 869.04 g/mol. Its IUPAC name is ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Nameethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
PubChem CID139144298
Molecular FormulaC56H48N6O4
Molecular Weight869.04 g/mol
Exact Mass868.37
IUPAC Nameethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
SMILESCCO.CCO.CCO.CCO.N#Cc1ccc(-c2c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C48H24N6.4C2H6O/c49-25-31-1-13-37(14-2-31)43-44(38-15-3-32(26-50)4-16-38)46(40-19-7-34(28-52)8-20-40)48(42-23-11-36(30-54)12-24-42)47(41-21-9-35(29-53)10-22-41)45(43)39-17-5-33(27-51)6-18-39;4*1-2-3/h1-24H;4*3H,2H2,1H3
InChIKeyZRGLFOSQPAJFNE-UHFFFAOYSA-N
XLogP10.91
TPSA223.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 510.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(2,6-dihydroxyphenyl)benzonitrile
CID 175279550
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
azane;benzene-1,4-dicarbonitrile
CID 174336566
ethane;2-(ethylamino)ethanol;4-(4-sulfanylphenyl)benzonitrile
CID 143369535
azulene-6-carbonitrile
CID 91533837
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[1-(2-hydroxyethyl)-2-methyldiazet-3-yl]benzonitrile
CID 164581265
4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile
CID 132991450
4-[2-(4-cyanophenyl)-5-ethyl-4-phenyl-3,6-dipyridin-2-ylphenyl]benzonitrile
CID 163734781
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380

Frequently Asked Questions

What is the IUPAC name of ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile?
The IUPAC name of ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile (CID 139144298) is ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile?
The canonical SMILES for ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile is CCO.CCO.CCO.CCO.N#Cc1ccc(-c2c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile?
The InChIKey is ZRGLFOSQPAJFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24N6.4C2H6O/c49-25-31-1-13-37(14-2-31)43-44(38-15-3-32(26-50)4-16-38)46(40-19-7-34(28-52)8-20-40)48(42-23-11-36(30-54)12-24-42)47(41-21-9-35(29-53)10-22-41)45(43)39-17-5-33(27-51)6-18-39;4*1-2-3/h1-24H;4*3H,2H2,1H3.
What are the key properties of ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile?
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile has a molecular weight of 869.04 g/mol, XLogP of 10.91, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 139144298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).