4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile

C30H12N6O3 — CID 71363047

IUPAC4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cc(Oc3ccc(C#N)c(C#N)c3)cc(Oc3ccc(C#N)c(C#N)c3)c2)cc1C#N
InChIInChI=1S/C30H12N6O3/c31-13-19-1-4-25(7-22(19)16-34)37-28-10-29(38-26-5-2-20(14-32)23(8-26)17-35)12-30(11-28)39-27-6-3-21(15-33)24(9-27)18-36/h1-12H
InChIKeyPUGYXKIQPRPYCF-UHFFFAOYSA-N
MW504.47 g/mol
LogP6.29
Rot. Bonds6

About 4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile

4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 71363047) has the molecular formula C30H12N6O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is 4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID71363047
Molecular FormulaC30H12N6O3
Molecular Weight504.47 g/mol
Exact Mass504.10
IUPAC Name4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cc(Oc3ccc(C#N)c(C#N)c3)cc(Oc3ccc(C#N)c(C#N)c3)c2)cc1C#N
InChIInChI=1S/C30H12N6O3/c31-13-19-1-4-25(7-22(19)16-34)37-28-10-29(38-26-5-2-20(14-32)23(8-26)17-35)12-30(11-28)39-27-6-3-21(15-33)24(9-27)18-36/h1-12H
InChIKeyPUGYXKIQPRPYCF-UHFFFAOYSA-N
XLogP6.29
TPSA170.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
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-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
CID 71379490
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220
4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 139067374
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile (CID 71363047) is 4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2cc(Oc3ccc(C#N)c(C#N)c3)cc(Oc3ccc(C#N)c(C#N)c3)c2)cc1C#N.
What is the InChIKey of 4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is PUGYXKIQPRPYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12N6O3/c31-13-19-1-4-25(7-22(19)16-34)37-28-10-29(38-26-5-2-20(14-32)23(8-26)17-35)12-30(11-28)39-27-6-3-21(15-33)24(9-27)18-36/h1-12H.
What are the key properties of 4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile?
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 504.47 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71363047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).