4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile

C32H24N4O2 — CID 174799936

IUPAC4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(Oc3ccc(C#N)c(C#N)c3)c(C3C4CC5CC(C4)CC3C5)c2)cc1C#N
InChIInChI=1S/C32H24N4O2/c33-15-21-1-3-27(12-25(21)17-35)37-29-5-6-31(38-28-4-2-22(16-34)26(13-28)18-36)30(14-29)32-23-8-19-7-20(10-23)11-24(32)9-19/h1-6,12-14,19-20,23-24,32H,7-11H2
InChIKeyPPXLUQALZZBMPV-UHFFFAOYSA-N
MW496.57 g/mol
LogP7.30
Rot. Bonds5

About 4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile

4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 174799936) has the molecular formula C32H24N4O2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID174799936
Molecular FormulaC32H24N4O2
Molecular Weight496.57 g/mol
Exact Mass496.19
IUPAC Name4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(Oc3ccc(C#N)c(C#N)c3)c(C3C4CC5CC(C4)CC3C5)c2)cc1C#N
InChIInChI=1S/C32H24N4O2/c33-15-21-1-3-27(12-25(21)17-35)37-29-5-6-31(38-28-4-2-22(16-34)26(13-28)18-36)30(14-29)32-23-8-19-7-20(10-23)11-24(32)9-19/h1-6,12-14,19-20,23-24,32H,7-11H2
InChIKeyPPXLUQALZZBMPV-UHFFFAOYSA-N
XLogP7.30
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
CID 166451827
4-[5-bromo-2-(4-bromophenyl)phenoxy]benzene-1,2-dicarbonitrile
CID 175184138
4-[4-[4-(fluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile
CID 15667765
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile
CID 138615858

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile (CID 174799936) is 4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ccc(Oc3ccc(C#N)c(C#N)c3)c(C3C4CC5CC(C4)CC3C5)c2)cc1C#N.
What is the InChIKey of 4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is PPXLUQALZZBMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O2/c33-15-21-1-3-27(12-25(21)17-35)37-29-5-6-31(38-28-4-2-22(16-34)26(13-28)18-36)30(14-29)32-23-8-19-7-20(10-23)11-24(32)9-19/h1-6,12-14,19-20,23-24,32H,7-11H2.
What are the key properties of 4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile?
4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 496.57 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 174799936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).