3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile

C34H26N4O2 — CID 175647489

IUPAC3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile
SMILESCc1cc(-c2cc(C)c(Oc3cccc(C#N)c3C#N)c(C)c2C)c(C)c(C)c1Oc1cccc(C#N)c1C#N
InChIInChI=1S/C34H26N4O2/c1-19-13-27(21(3)23(5)33(19)39-31-11-7-9-25(15-35)29(31)17-37)28-14-20(2)34(24(6)22(28)4)40-32-12-8-10-26(16-36)30(32)18-38/h7-14H,1-6H3
InChIKeyYUDFDNJGMMGLNY-UHFFFAOYSA-N
MW522.61 g/mol
LogP8.28
Rot. Bonds5

About 3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile

3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile (PubChem CID 175647489) has the molecular formula C34H26N4O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile
PubChem CID175647489
Molecular FormulaC34H26N4O2
Molecular Weight522.61 g/mol
Exact Mass522.21
IUPAC Name3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile
SMILESCc1cc(-c2cc(C)c(Oc3cccc(C#N)c3C#N)c(C)c2C)c(C)c(C)c1Oc1cccc(C#N)c1C#N
InChIInChI=1S/C34H26N4O2/c1-19-13-27(21(3)23(5)33(19)39-31-11-7-9-25(15-35)29(31)17-37)28-14-20(2)34(24(6)22(28)4)40-32-12-8-10-26(16-36)30(32)18-38/h7-14H,1-6H3
InChIKeyYUDFDNJGMMGLNY-UHFFFAOYSA-N
XLogP8.28
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile (CID 175647489) is 3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile is Cc1cc(-c2cc(C)c(Oc3cccc(C#N)c3C#N)c(C)c2C)c(C)c(C)c1Oc1cccc(C#N)c1C#N.
What is the InChIKey of 3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is YUDFDNJGMMGLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O2/c1-19-13-27(21(3)23(5)33(19)39-31-11-7-9-25(15-35)29(31)17-37)28-14-20(2)34(24(6)22(28)4)40-32-12-8-10-26(16-36)30(32)18-38/h7-14H,1-6H3.
What are the key properties of 3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile?
3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 522.61 g/mol, XLogP of 8.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 175647489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).