4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline

C28H26N2 — CID 143152848

About 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline

4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline (PubChem CID 143152848) has the molecular formula C28H26N2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline
• PubChem CID: 143152848
• Molecular Formula: C28H26N2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.21
• IUPAC Name: 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline
• SMILES: C=C/C(=C\C=C/C)Cc1cc(C)nc2c1ccc1c(-c3ccccc3)cc(C)nc12
• InChI: InChI=1S/C28H26N2/c1-5-7-11-21(6-2)18-23-16-19(3)29-27-24(23)14-15-25-26(17-20(4)30-28(25)27)22-12-9-8-10-13-22/h5-17H,2,18H2,1,3-4H3/b7-5-,21-11+
• InChIKey: SJWNFSSFJPSPPE-JYVFMYHASA-N
• XLogP: 7.30
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline?

The IUPAC name of 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline (CID 143152848) is 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline.

What is the SMILES notation for 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline?

The canonical SMILES for 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline is C=C/C(=C\C=C/C)Cc1cc(C)nc2c1ccc1c(-c3ccccc3)cc(C)nc12.

What is the InChIKey of 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline?

The InChIKey is SJWNFSSFJPSPPE-JYVFMYHASA-N. The full InChI is InChI=1S/C28H26N2/c1-5-7-11-21(6-2)18-23-16-19(3)29-27-24(23)14-15-25-26(17-20(4)30-28(25)27)22-12-9-8-10-13-22/h5-17H,2,18H2,1,3-4H3/b7-5-,21-11+.

What are the key properties of 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline?

4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline has a molecular weight of 390.53 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-2,9-dimethyl-7-phenyl-1,10-phenanthroline is sourced from PubChem (CID 143152848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).