2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium

C26H19F2N4+ — CID 90950035

About 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium

2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium (PubChem CID 90950035) has the molecular formula C26H19F2N4+ and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium.

Molecular Properties

• Compound Name: 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
• PubChem CID: 90950035
• Molecular Formula: C26H19F2N4+
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.16
• IUPAC Name: 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
• SMILES: Fc1cccc(-c2nc3cn[n+](Cc4ccc(C=Cc5ccccc5)cc4)cc3[nH]2)c1F
• InChI: InChI=1S/C26H18F2N4/c27-22-8-4-7-21(25(22)28)26-30-23-15-29-32(17-24(23)31-26)16-20-13-11-19(12-14-20)10-9-18-5-2-1-3-6-18/h1-15,17H,16H2/p+1
• InChIKey: YPPPXOFMLIGCCM-UHFFFAOYSA-O
• XLogP: 5.41
• TPSA: 45.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?

The IUPAC name of 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium (CID 90950035) is 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium.

What is the SMILES notation for 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?

The canonical SMILES for 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium is Fc1cccc(-c2nc3cn[n+](Cc4ccc(C=Cc5ccccc5)cc4)cc3[nH]2)c1F.

What is the InChIKey of 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?

The InChIKey is YPPPXOFMLIGCCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H18F2N4/c27-22-8-4-7-21(25(22)28)26-30-23-15-29-32(17-24(23)31-26)16-20-13-11-19(12-14-20)10-9-18-5-2-1-3-6-18/h1-15,17H,16H2/p+1.

What are the key properties of 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?

2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium has a molecular weight of 425.46 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-difluorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium is sourced from PubChem (CID 90950035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).