(E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine

C37H25F3N4O — CID 20641035

About (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine

(E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine (PubChem CID 20641035) has the molecular formula C37H25F3N4O and a molecular weight of 598.63 g/mol. Its IUPAC name is (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine.

Molecular Properties

• Compound Name: (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
• PubChem CID: 20641035
• Molecular Formula: C37H25F3N4O
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.20
• IUPAC Name: (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
• SMILES: FC(F)(F)/C(=N\N1c2ccccc2Cc2ccccc21)c1cc2cc(/C=N/N3c4ccccc4Cc4ccccc43)ccc2o1
• InChI: InChI=1S/C37H25F3N4O/c38-37(39,40)36(42-44-32-15-7-3-11-27(32)21-28-12-4-8-16-33(28)44)35-22-29-19-24(17-18-34(29)45-35)23-41-43-30-13-5-1-9-25(30)20-26-10-2-6-14-31(26)43/h1-19,22-23H,20-21H2/b41-23+,42-36-
• InChIKey: XMLWPQXLYBXKQG-WJXSBXLVSA-N
• XLogP: 9.52
• TPSA: 44.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
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 (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine?

The IUPAC name of (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine (CID 20641035) is (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine.

What is the SMILES notation for (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine?

The canonical SMILES for (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine is FC(F)(F)/C(=N\N1c2ccccc2Cc2ccccc21)c1cc2cc(/C=N/N3c4ccccc4Cc4ccccc43)ccc2o1.

What is the InChIKey of (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine?

The InChIKey is XMLWPQXLYBXKQG-WJXSBXLVSA-N. The full InChI is InChI=1S/C37H25F3N4O/c38-37(39,40)36(42-44-32-15-7-3-11-27(32)21-28-12-4-8-16-33(28)44)35-22-29-19-24(17-18-34(29)45-35)23-41-43-30-13-5-1-9-25(30)20-26-10-2-6-14-31(26)43/h1-19,22-23H,20-21H2/b41-23+,42-36-.

What are the key properties of (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine?

(E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine has a molecular weight of 598.63 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine is sourced from PubChem (CID 20641035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).