2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

C24H56N4O8P4 — CID 140868253

About 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (PubChem CID 140868253) has the molecular formula C24H56N4O8P4 and a molecular weight of 652.63 g/mol. Its IUPAC name is 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

Molecular Properties

• Compound Name: 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• PubChem CID: 140868253
• Molecular Formula: C24H56N4O8P4
• Molecular Weight: 652.63 g/mol
• Exact Mass: 652.30
• IUPAC Name: 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• SMILES: CCCOP1(OCCC)=NP(OCCC)(OCCC)=NP(OCCC)(OCCC)=NP(OCCC)(OCCC)=N1
• InChI: InChI=1S/C24H56N4O8P4/c1-9-17-29-37(30-18-10-2)25-38(31-19-11-3,32-20-12-4)27-40(35-23-15-7,36-24-16-8)28-39(26-37,33-21-13-5)34-22-14-6/h9-24H2,1-8H3
• InChIKey: MKITWOVGYWKWQU-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 123.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The IUPAC name of 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (CID 140868253) is 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

What is the SMILES notation for 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The canonical SMILES for 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is CCCOP1(OCCC)=NP(OCCC)(OCCC)=NP(OCCC)(OCCC)=NP(OCCC)(OCCC)=N1.

What is the InChIKey of 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The InChIKey is MKITWOVGYWKWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H56N4O8P4/c1-9-17-29-37(30-18-10-2)25-38(31-19-11-3,32-20-12-4)27-40(35-23-15-7,36-24-16-8)28-39(26-37,33-21-13-5)34-22-14-6/h9-24H2,1-8H3.

What are the key properties of 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene has a molecular weight of 652.63 g/mol, XLogP of 11.20, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,4,4,6,6,8,8-octapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 140868253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).