4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile

C29H30N2O5 — CID 102273367

About 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile

4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile (PubChem CID 102273367) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile
• PubChem CID: 102273367
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile
• SMILES: N#Cc1ccc(/C=C/c2ccc(Nc3ccc4c(c3)OCCOCCOCCOCCO4)cc2)cc1
• InChI: InChI=1S/C29H30N2O5/c30-22-25-5-3-23(4-6-25)1-2-24-7-9-26(10-8-24)31-27-11-12-28-29(21-27)36-20-18-34-16-14-32-13-15-33-17-19-35-28/h1-12,21,31H,13-20H2/b2-1+
• InChIKey: KLHNSILVJJSAIL-OWOJBTEDSA-N
• XLogP: 5.29
• TPSA: 81.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile?

The IUPAC name of 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile (CID 102273367) is 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile.

What is the SMILES notation for 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile?

The canonical SMILES for 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2ccc(Nc3ccc4c(c3)OCCOCCOCCOCCO4)cc2)cc1.

What is the InChIKey of 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile?

The InChIKey is KLHNSILVJJSAIL-OWOJBTEDSA-N. The full InChI is InChI=1S/C29H30N2O5/c30-22-25-5-3-23(4-6-25)1-2-24-7-9-26(10-8-24)31-27-11-12-28-29(21-27)36-20-18-34-16-14-32-13-15-33-17-19-35-28/h1-12,21,31H,13-20H2/b2-1+.

What are the key properties of 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile?

4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile has a molecular weight of 486.57 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 102273367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).