5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile

C28H22N4 — CID 130442234

IUPAC5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile
SMILESCN(c1ccccc1)c1cccc(N(C)c2ccccc2)c1-c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C28H22N4/c1-31(24-10-5-3-6-11-24)26-14-9-15-27(32(2)25-12-7-4-8-13-25)28(26)23-17-21(19-29)16-22(18-23)20-30/h3-18H,1-2H3
InChIKeyAEPLFNLBBFDSQG-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.63
Rot. Bonds5

About 5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile

5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 130442234) has the molecular formula C28H22N4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile
PubChem CID130442234
Molecular FormulaC28H22N4
Molecular Weight414.51 g/mol
Exact Mass414.18
IUPAC Name5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile
SMILESCN(c1ccccc1)c1cccc(N(C)c2ccccc2)c1-c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C28H22N4/c1-31(24-10-5-3-6-11-24)26-14-9-15-27(32(2)25-12-7-4-8-13-25)28(26)23-17-21(19-29)16-22(18-23)20-30/h3-18H,1-2H3
InChIKeyAEPLFNLBBFDSQG-UHFFFAOYSA-N
XLogP6.63
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile (CID 130442234) is 5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile is CN(c1ccccc1)c1cccc(N(C)c2ccccc2)c1-c1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is AEPLFNLBBFDSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4/c1-31(24-10-5-3-6-11-24)26-14-9-15-27(32(2)25-12-7-4-8-13-25)28(26)23-17-21(19-29)16-22(18-23)20-30/h3-18H,1-2H3.
What are the key properties of 5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile?
5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 414.51 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(N-methylanilino)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 130442234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).