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

C44H56N4O8P4 — CID 139877946

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

2,2,4,4,6-pentakis(4-methylphenoxy)-6,8,8-tri(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-2,4,6,8-tetraene (PubChem CID 139877946) has the molecular formula C44H56N4O8P4 and a molecular weight of 892.85 g/mol. Its IUPAC name is 2,2,4,4,6-pentakis(4-methylphenoxy)-6,8,8-tri(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-2,4,6,8-tetraene.

Molecular Properties

• Compound Name: 2,2,4,4,6-pentakis(4-methylphenoxy)-6,8,8-tri(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-2,4,6,8-tetraene
• PubChem CID: 139877946
• Molecular Formula: C44H56N4O8P4
• Molecular Weight: 892.85 g/mol
• Exact Mass: 892.30
• IUPAC Name: 2,2,4,4,6-pentakis(4-methylphenoxy)-6,8,8-tri(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-2,4,6,8-tetraene
• SMILES: Cc1ccc(OP2(Oc3ccc(C)cc3)=NP(Oc3ccc(C)cc3)(Oc3ccc(C)cc3)=NP(Oc3ccc(C)cc3)(OC(C)C)=NP(OC(C)C)(OC(C)C)=N2)cc1
• InChI: InChI=1S/C44H56N4O8P4/c1-32(2)49-57(50-33(3)4)45-58(51-34(5)6,52-40-22-12-35(7)13-23-40)47-60(55-43-28-18-38(10)19-29-43,56-44-30-20-39(11)21-31-44)48-59(46-57,53-41-24-14-36(8)15-25-41)54-42-26-16-37(9)17-27-42/h12-34H,1-11H3
• InChIKey: BIMQTAFGHUBJTO-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 123.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.85
LogP ≤ 5	16.00
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-pentakis(4-methylphenoxy)-6,8,8-tri(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-2,4,6,8-tetraene?

The IUPAC name of 2,2,4,4,6-pentakis(4-methylphenoxy)-6,8,8-tri(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-2,4,6,8-tetraene (CID 139877946) is 2,2,4,4,6-pentakis(4-methylphenoxy)-6,8,8-tri(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-2,4,6,8-tetraene.

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

The canonical SMILES for 2,2,4,4,6-pentakis(4-methylphenoxy)-6,8,8-tri(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-2,4,6,8-tetraene is Cc1ccc(OP2(Oc3ccc(C)cc3)=NP(Oc3ccc(C)cc3)(Oc3ccc(C)cc3)=NP(Oc3ccc(C)cc3)(OC(C)C)=NP(OC(C)C)(OC(C)C)=N2)cc1.

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

The InChIKey is BIMQTAFGHUBJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N4O8P4/c1-32(2)49-57(50-33(3)4)45-58(51-34(5)6,52-40-22-12-35(7)13-23-40)47-60(55-43-28-18-38(10)19-29-43,56-44-30-20-39(11)21-31-44)48-59(46-57,53-41-24-14-36(8)15-25-41)54-42-26-16-37(9)17-27-42/h12-34H,1-11H3.

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

2,2,4,4,6-pentakis(4-methylphenoxy)-6,8,8-tri(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-2,4,6,8-tetraene has a molecular weight of 892.85 g/mol, XLogP of 16.00, 16 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-pentakis(4-methylphenoxy)-6,8,8-tri(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-2,4,6,8-tetraene is sourced from PubChem (CID 139877946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).