[2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium

C39H35N3O2P+ — CID 4637917

About [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium

[2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium (PubChem CID 4637917) has the molecular formula C39H35N3O2P+ and a molecular weight of 608.70 g/mol. Its IUPAC name is [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
• PubChem CID: 4637917
• Molecular Formula: C39H35N3O2P+
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.25
• IUPAC Name: [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
• SMILES: Cc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3CC4CC(C3)c3cccc(=O)n3C4)o2)cc1
• InChI: InChI=1S/C39H35N3O2P/c1-28-20-22-30(23-21-28)37-40-38(39(44-37)41-25-29-24-31(27-41)35-18-11-19-36(43)42(35)26-29)45(32-12-5-2-6-13-32,33-14-7-3-8-15-33)34-16-9-4-10-17-34/h2-23,29,31H,24-27H2,1H3/q+1
• InChIKey: OKTJTTQLCVQVMN-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 51.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium?

The IUPAC name of [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium (CID 4637917) is [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium.

What is the SMILES notation for [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium?

The canonical SMILES for [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium is Cc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3CC4CC(C3)c3cccc(=O)n3C4)o2)cc1.

What is the InChIKey of [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium?

The InChIKey is OKTJTTQLCVQVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O2P/c1-28-20-22-30(23-21-28)37-40-38(39(44-37)41-25-29-24-31(27-41)35-18-11-19-36(43)42(35)26-29)45(32-12-5-2-6-13-32,33-14-7-3-8-15-33)34-16-9-4-10-17-34/h2-23,29,31H,24-27H2,1H3/q+1.

What are the key properties of [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium?

[2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium has a molecular weight of 608.70 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium is sourced from PubChem (CID 4637917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).