4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene

C15H17Cl2N4OP3 — CID 102578774

About 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene

4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene (PubChem CID 102578774) has the molecular formula C15H17Cl2N4OP3 and a molecular weight of 433.16 g/mol. Its IUPAC name is 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene.

Molecular Properties

• Compound Name: 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene
• PubChem CID: 102578774
• Molecular Formula: C15H17Cl2N4OP3
• Molecular Weight: 433.16 g/mol
• Exact Mass: 432.00
• IUPAC Name: 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene
• SMILES: ClP1(Cl)=NP2(=NP(c3ccccc3)(c3ccccc3)=N1)NCCCO2
• InChI: InChI=1S/C15H17Cl2N4OP3/c16-24(17)19-23(14-8-3-1-4-9-14,15-10-5-2-6-11-15)20-25(21-24)18-12-7-13-22-25/h1-6,8-11,18H,7,12-13H2
• InChIKey: QIDFEJLRSAMTTC-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.16
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
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 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene?

The IUPAC name of 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene (CID 102578774) is 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene.

What is the SMILES notation for 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene?

The canonical SMILES for 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene is ClP1(Cl)=NP2(=NP(c3ccccc3)(c3ccccc3)=N1)NCCCO2.

What is the InChIKey of 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene?

The InChIKey is QIDFEJLRSAMTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N4OP3/c16-24(17)19-23(14-8-3-1-4-9-14,15-10-5-2-6-11-15)20-25(21-24)18-12-7-13-22-25/h1-6,8-11,18H,7,12-13H2.

What are the key properties of 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene?

4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene has a molecular weight of 433.16 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dichloro-2,2-diphenyl-7-oxa-1,3,5,11-tetraza-2λ5,4λ5,6λ5-triphosphaspiro[5.5]undeca-1(6),2,4-triene is sourced from PubChem (CID 102578774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).