2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline

C25H19ClN2 — CID 166671183

IUPAC2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline
SMILESC=C/C=C\C=C(/C)c1ccc2ccc3ccc(-c4ccc(Cl)cc4)nc3c2n1
InChIInChI=1S/C25H19ClN2/c1-3-4-5-6-17(2)22-15-11-19-7-8-20-12-16-23(28-25(20)24(19)27-22)18-9-13-21(26)14-10-18/h3-16H,1H2,2H3/b5-4-,17-6+
InChIKeyZUVBRUWJXKVACA-JCFRVBNTSA-N
MW382.89 g/mol
LogP7.25
Rot. Bonds4

About 2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline

2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline (PubChem CID 166671183) has the molecular formula C25H19ClN2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline
PubChem CID166671183
Molecular FormulaC25H19ClN2
Molecular Weight382.89 g/mol
Exact Mass382.12
IUPAC Name2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline
SMILESC=C/C=C\C=C(/C)c1ccc2ccc3ccc(-c4ccc(Cl)cc4)nc3c2n1
InChIInChI=1S/C25H19ClN2/c1-3-4-5-6-17(2)22-15-11-19-7-8-20-12-16-23(28-25(20)24(19)27-22)18-9-13-21(26)14-10-18/h3-16H,1H2,2H3/b5-4-,17-6+
InChIKeyZUVBRUWJXKVACA-JCFRVBNTSA-N
XLogP7.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline (CID 166671183) is 2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline is C=C/C=C\C=C(/C)c1ccc2ccc3ccc(-c4ccc(Cl)cc4)nc3c2n1.
What is the InChIKey of 2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline?
The InChIKey is ZUVBRUWJXKVACA-JCFRVBNTSA-N. The full InChI is InChI=1S/C25H19ClN2/c1-3-4-5-6-17(2)22-15-11-19-7-8-20-12-16-23(28-25(20)24(19)27-22)18-9-13-21(26)14-10-18/h3-16H,1H2,2H3/b5-4-,17-6+.
What are the key properties of 2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline?
2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline has a molecular weight of 382.89 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 166671183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).