[2-(4-methoxyphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium

C39H35N3O3P+ — CID 98135784

About [2-(4-methoxyphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium

[2-(4-methoxyphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium (PubChem CID 98135784) has the molecular formula C39H35N3O3P+ and a molecular weight of 624.70 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-5-[(1S,9S)-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-methoxyphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
• PubChem CID: 98135784
• Molecular Formula: C39H35N3O3P+
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.24
• IUPAC Name: [2-(4-methoxyphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
• SMILES: COc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)o2)cc1
• InChI: InChI=1S/C39H35N3O3P/c1-44-31-22-20-29(21-23-31)37-40-38(39(45-37)41-25-28-24-30(27-41)35-18-11-19-36(43)42(35)26-28)46(32-12-5-2-6-13-32,33-14-7-3-8-15-33)34-16-9-4-10-17-34/h2-23,28,30H,24-27H2,1H3/q+1/t28-,30-/m0/s1
• InChIKey: GPHBSTSRDQGXKM-JDXGNMNLSA-N
• XLogP: 5.76
• TPSA: 60.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-5-[(1S,9S)-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-methoxyphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium (CID 98135784) is [2-(4-methoxyphenyl)-5-[(1S,9S)-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-methoxyphenyl)-5-[(1S,9S)-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-methoxyphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium is COc1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)o2)cc1.

What is the InChIKey of [2-(4-methoxyphenyl)-5-[(1S,9S)-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 GPHBSTSRDQGXKM-JDXGNMNLSA-N. The full InChI is InChI=1S/C39H35N3O3P/c1-44-31-22-20-29(21-23-31)37-40-38(39(45-37)41-25-28-24-30(27-41)35-18-11-19-36(43)42(35)26-28)46(32-12-5-2-6-13-32,33-14-7-3-8-15-33)34-16-9-4-10-17-34/h2-23,28,30H,24-27H2,1H3/q+1/t28-,30-/m0/s1.

What are the key properties of [2-(4-methoxyphenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]-triphenylphosphanium?

[2-(4-methoxyphenyl)-5-[(1S,9S)-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 624.70 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-5-[(1S,9S)-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 98135784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).