2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

C36H56N4O8P4 — CID 139877846

About 2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (PubChem CID 139877846) has the molecular formula C36H56N4O8P4 and a molecular weight of 796.76 g/mol. Its IUPAC name is 2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

Molecular Properties

• Compound Name: 2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• PubChem CID: 139877846
• Molecular Formula: C36H56N4O8P4
• Molecular Weight: 796.76 g/mol
• Exact Mass: 796.30
• IUPAC Name: 2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• SMILES: Cc1cccc(OP2(Oc3cccc(C)c3)=NP(OC(C)C)(OC(C)C)=NP(OC(C)C)(OC(C)C)=NP(Oc3cccc(C)c3)(OC(C)C)=N2)c1
• InChI: InChI=1S/C36H56N4O8P4/c1-26(2)41-49(42-27(3)4)37-50(43-28(5)6,44-29(7)8)39-52(47-35-21-15-18-32(12)24-35,48-36-22-16-19-33(13)25-36)40-51(38-49,45-30(9)10)46-34-20-14-17-31(11)23-34/h14-30H,1-13H3
• InChIKey: OOEDHMQUQLRXIJ-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 123.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.76
LogP ≤ 5	14.07
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-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The IUPAC name of 2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (CID 139877846) is 2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

What is the SMILES notation for 2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The canonical SMILES for 2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is Cc1cccc(OP2(Oc3cccc(C)c3)=NP(OC(C)C)(OC(C)C)=NP(OC(C)C)(OC(C)C)=NP(Oc3cccc(C)c3)(OC(C)C)=N2)c1.

What is the InChIKey of 2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The InChIKey is OOEDHMQUQLRXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N4O8P4/c1-26(2)41-49(42-27(3)4)37-50(43-28(5)6,44-29(7)8)39-52(47-35-21-15-18-32(12)24-35,48-36-22-16-19-33(13)25-36)40-51(38-49,45-30(9)10)46-34-20-14-17-31(11)23-34/h14-30H,1-13H3.

What are the key properties of 2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene has a molecular weight of 796.76 g/mol, XLogP of 14.07, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 139877846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).