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

C38H31Cl2N3O2P+ — CID 4216005

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

[2-(2,4-dichlorophenyl)-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 4216005) has the molecular formula C38H31Cl2N3O2P+ and a molecular weight of 663.57 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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: 4216005
• Molecular Formula: C38H31Cl2N3O2P+
• Molecular Weight: 663.57 g/mol
• Exact Mass: 662.15
• IUPAC Name: [2-(2,4-dichlorophenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
• SMILES: O=c1cccc2n1CC1CC2CN(c2oc(-c3ccc(Cl)cc3Cl)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C38H31Cl2N3O2P/c39-28-19-20-32(33(40)22-28)36-41-37(38(45-36)42-23-26-21-27(25-42)34-17-10-18-35(44)43(34)24-26)46(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-20,22,26-27H,21,23-25H2/q+1
• InChIKey: NLYSRJWIUUHADG-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 51.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.57
LogP ≤ 5	7.05
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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium (CID 4216005) is [2-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium is O=c1cccc2n1CC1CC2CN(c2oc(-c3ccc(Cl)cc3Cl)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of [2-(2,4-dichlorophenyl)-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 NLYSRJWIUUHADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31Cl2N3O2P/c39-28-19-20-32(33(40)22-28)36-41-37(38(45-36)42-23-26-21-27(25-42)34-17-10-18-35(44)43(34)24-26)46(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-20,22,26-27H,21,23-25H2/q+1.

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

[2-(2,4-dichlorophenyl)-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 663.57 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichlorophenyl)-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 4216005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).