8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile

C39H28N4O — CID 175796652

About 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile

8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile (PubChem CID 175796652) has the molecular formula C39H28N4O and a molecular weight of 568.68 g/mol. Its IUPAC name is 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile
• PubChem CID: 175796652
• Molecular Formula: C39H28N4O
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.23
• IUPAC Name: 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(c1)CCC(=Cc1ccccc1-c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)C2=O
• InChI: InChI=1S/C39H28N4O/c40-24-28-22-30-20-21-31(38(44)37(30)41-25-28)23-29-12-10-11-19-35(29)36-26-43(27-42-36)39(32-13-4-1-5-14-32,33-15-6-2-7-16-33)34-17-8-3-9-18-34/h1-19,22-23,25-27H,20-21H2
• InChIKey: ORUABMVJPDNNAH-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 71.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile?

The IUPAC name of 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile (CID 175796652) is 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile.

What is the SMILES notation for 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile?

The canonical SMILES for 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile is N#Cc1cnc2c(c1)CCC(=Cc1ccccc1-c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)C2=O.

What is the InChIKey of 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile?

The InChIKey is ORUABMVJPDNNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4O/c40-24-28-22-30-20-21-31(38(44)37(30)41-25-28)23-29-12-10-11-19-35(29)36-26-43(27-42-36)39(32-13-4-1-5-14-32,33-15-6-2-7-16-33)34-17-8-3-9-18-34/h1-19,22-23,25-27H,20-21H2.

What are the key properties of 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile?

8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile has a molecular weight of 568.68 g/mol, XLogP of 7.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-7-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-5,6-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 175796652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).