4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile

C44H24N6O3 — CID 102106236

IUPAC4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
SMILESCC(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C44H24N6O3/c1-44(35-5-14-38(15-6-35)51-41-11-2-29(23-45)32(20-41)26-48,36-7-16-39(17-8-36)52-42-12-3-30(24-46)33(21-42)27-49)37-9-18-40(19-10-37)53-43-13-4-31(25-47)34(22-43)28-50/h2-22H,1H3
InChIKeyGTGYPUMQJRGJAF-UHFFFAOYSA-N
MW684.71 g/mol
LogP9.65
Rot. Bonds9

About 4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile

4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 102106236) has the molecular formula C44H24N6O3 and a molecular weight of 684.71 g/mol. Its IUPAC name is 4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
PubChem CID102106236
Molecular FormulaC44H24N6O3
Molecular Weight684.71 g/mol
Exact Mass684.19
IUPAC Name4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
SMILESCC(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C44H24N6O3/c1-44(35-5-14-38(15-6-35)51-41-11-2-29(23-45)32(20-41)26-48,36-7-16-39(17-8-36)52-42-12-3-30(24-46)33(21-42)27-49)37-9-18-40(19-10-37)53-43-13-4-31(25-47)34(22-43)28-50/h2-22H,1H3
InChIKeyGTGYPUMQJRGJAF-UHFFFAOYSA-N
XLogP9.65
TPSA170.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile
CID 157139484
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
4-[4-[1-[4-(3-cyano-4-isocyanophenoxy)phenyl]-1-[4-[2-[4-(3-cyano-4-isocyanophenoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]-2-isocyanobenzonitrile
CID 153426957
4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
CID 166451827
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile
CID 138615858
4-[4-[4-(fluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile
CID 15667765
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile
CID 173062363
4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone
CID 157139483

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile (CID 102106236) is 4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile is CC(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1.
What is the InChIKey of 4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is GTGYPUMQJRGJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6O3/c1-44(35-5-14-38(15-6-35)51-41-11-2-29(23-45)32(20-41)26-48,36-7-16-39(17-8-36)52-42-12-3-30(24-46)33(21-42)27-49)37-9-18-40(19-10-37)53-43-13-4-31(25-47)34(22-43)28-50/h2-22H,1H3.
What are the key properties of 4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile?
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 684.71 g/mol, XLogP of 9.65, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 102106236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).