(Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine

C57H38N4S — CID 176799004

About (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine

(Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine (PubChem CID 176799004) has the molecular formula C57H38N4S and a molecular weight of 811.03 g/mol. Its IUPAC name is (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine.

Molecular Properties

• Compound Name: (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine
• PubChem CID: 176799004
• Molecular Formula: C57H38N4S
• Molecular Weight: 811.03 g/mol
• Exact Mass: 810.28
• IUPAC Name: (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine
• SMILES: [H]/N=C(/C=C(\N=C\c1ccc(-c2c(-c3ccccc3)nn3c(-c4ccccc4)cc4ccccc4c23)cc1)c1ccc(-c2cccc3sc4ccccc4c23)cc1)c1ccccc1
• InChI: InChI=1S/C57H38N4S/c58-49(40-15-4-1-5-16-40)36-50(41-33-31-39(32-34-41)46-24-14-26-53-55(46)48-23-12-13-25-52(48)62-53)59-37-38-27-29-43(30-28-38)54-56(44-19-8-3-9-20-44)60-61-51(42-17-6-2-7-18-42)35-45-21-10-11-22-47(45)57(54)61/h1-37,58H/b50-36-,58-49-,59-37+
• InChIKey: ODBWEADTTKGXHL-YETGJMAASA-N
• XLogP: 15.05
• TPSA: 53.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.03
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine?

The IUPAC name of (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine (CID 176799004) is (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine.

What is the SMILES notation for (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine?

The canonical SMILES for (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine is [H]/N=C(/C=C(\N=C\c1ccc(-c2c(-c3ccccc3)nn3c(-c4ccccc4)cc4ccccc4c23)cc1)c1ccc(-c2cccc3sc4ccccc4c23)cc1)c1ccccc1.

What is the InChIKey of (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine?

The InChIKey is ODBWEADTTKGXHL-YETGJMAASA-N. The full InChI is InChI=1S/C57H38N4S/c58-49(40-15-4-1-5-16-40)36-50(41-33-31-39(32-34-41)46-24-14-26-53-55(46)48-23-12-13-25-52(48)62-53)59-37-38-27-29-43(30-28-38)54-56(44-19-8-3-9-20-44)60-61-51(42-17-6-2-7-18-42)35-45-21-10-11-22-47(45)57(54)61/h1-37,58H/b50-36-,58-49-,59-37+.

What are the key properties of (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine?

(Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine has a molecular weight of 811.03 g/mol, XLogP of 15.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-dibenzothiophen-1-ylphenyl)-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine is sourced from PubChem (CID 176799004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).