(6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one

C38H30N4O — CID 129282826

About (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one

(6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one (PubChem CID 129282826) has the molecular formula C38H30N4O and a molecular weight of 558.69 g/mol. Its IUPAC name is (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one.

Molecular Properties

• Compound Name: (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one
• PubChem CID: 129282826
• Molecular Formula: C38H30N4O
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.24
• IUPAC Name: (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one
• SMILES: Nc1ccc2c(n1)CC/C(=C\c1ccccc1-c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)C2=O
• InChI: InChI=1S/C38H30N4O/c39-36-23-21-33-34(41-36)22-20-28(37(33)43)24-27-12-10-11-19-32(27)35-25-42(26-40-35)38(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-19,21,23-26H,20,22H2,(H2,39,41)/b28-24+
• InChIKey: QANSCFJDTWGJRH-ZZIIXHQDSA-N
• XLogP: 7.58
• TPSA: 73.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
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 (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one?

The IUPAC name of (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one (CID 129282826) is (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one.

What is the SMILES notation for (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one?

The canonical SMILES for (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one is Nc1ccc2c(n1)CC/C(=C\c1ccccc1-c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)C2=O.

What is the InChIKey of (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one?

The InChIKey is QANSCFJDTWGJRH-ZZIIXHQDSA-N. The full InChI is InChI=1S/C38H30N4O/c39-36-23-21-33-34(41-36)22-20-28(37(33)43)24-27-12-10-11-19-32(27)35-25-42(26-40-35)38(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-19,21,23-26H,20,22H2,(H2,39,41)/b28-24+.

What are the key properties of (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one?

(6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one has a molecular weight of 558.69 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-amino-6-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7,8-dihydroquinolin-5-one is sourced from PubChem (CID 129282826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).