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

C51H34N4S — CID 176799098

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

(Z)-3-dibenzothiophen-1-yl-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine (PubChem CID 176799098) has the molecular formula C51H34N4S and a molecular weight of 734.93 g/mol. Its IUPAC name is (Z)-3-dibenzothiophen-1-yl-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-dibenzothiophen-1-yl-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine
• PubChem CID: 176799098
• Molecular Formula: C51H34N4S
• Molecular Weight: 734.93 g/mol
• Exact Mass: 734.25
• IUPAC Name: (Z)-3-dibenzothiophen-1-yl-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)c1cccc2sc3ccccc3c12)c1ccccc1
• InChI: InChI=1S/C51H34N4S/c52-43(35-15-4-1-5-16-35)32-44(41-24-14-26-47-49(41)42-23-12-13-25-46(42)56-47)53-33-34-27-29-37(30-28-34)48-50(38-19-8-3-9-20-38)54-55-45(36-17-6-2-7-18-36)31-39-21-10-11-22-40(39)51(48)55/h1-33,52H/b44-32-,52-43-,53-33+
• InChIKey: FGNSUSKERUFFMN-ZDEZBHCUSA-N
• XLogP: 13.38
• TPSA: 53.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.93
LogP ≤ 5	13.38
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-dibenzothiophen-1-yl-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-dibenzothiophen-1-yl-N'-[[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]methylidene]-1-phenylprop-2-ene-1,3-diimine (CID 176799098) is (Z)-3-dibenzothiophen-1-yl-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-dibenzothiophen-1-yl-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-dibenzothiophen-1-yl-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)c1cccc2sc3ccccc3c12)c1ccccc1.

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

The InChIKey is FGNSUSKERUFFMN-ZDEZBHCUSA-N. The full InChI is InChI=1S/C51H34N4S/c52-43(35-15-4-1-5-16-35)32-44(41-24-14-26-47-49(41)42-23-12-13-25-46(42)56-47)53-33-34-27-29-37(30-28-34)48-50(38-19-8-3-9-20-38)54-55-45(36-17-6-2-7-18-36)31-39-21-10-11-22-40(39)51(48)55/h1-33,52H/b44-32-,52-43-,53-33+.

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

(Z)-3-dibenzothiophen-1-yl-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 734.93 g/mol, XLogP of 13.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-dibenzothiophen-1-yl-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 176799098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).