2-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

C27H54N4O8P4 — CID 139877873

About 2-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

2-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (PubChem CID 139877873) has the molecular formula C27H54N4O8P4 and a molecular weight of 686.64 g/mol. Its IUPAC name is 2-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

Molecular Properties

• Compound Name: 2-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• PubChem CID: 139877873
• Molecular Formula: C27H54N4O8P4
• Molecular Weight: 686.64 g/mol
• Exact Mass: 686.29
• IUPAC Name: 2-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
• SMILES: CC(C)OP1(Oc2ccccc2)=NP(OC(C)C)(OC(C)C)=NP(OC(C)C)(OC(C)C)=NP(OC(C)C)(OC(C)C)=N1
• InChI: InChI=1S/C27H54N4O8P4/c1-20(2)32-40(33-21(3)4)28-41(34-22(5)6,35-23(7)8)30-43(38-26(13)14,39-27-18-16-15-17-19-27)31-42(29-40,36-24(9)10)37-25(11)12/h15-26H,1-14H3
• InChIKey: MQHLNZSJESEOSK-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 123.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.64
LogP ≤ 5	11.84
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-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The IUPAC name of 2-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (CID 139877873) is 2-phenoxy-2,4,4,6,6,8,8-hepta(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-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?

The canonical SMILES for 2-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is CC(C)OP1(Oc2ccccc2)=NP(OC(C)C)(OC(C)C)=NP(OC(C)C)(OC(C)C)=NP(OC(C)C)(OC(C)C)=N1.

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

The InChIKey is MQHLNZSJESEOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N4O8P4/c1-20(2)32-40(33-21(3)4)28-41(34-22(5)6,35-23(7)8)30-43(38-26(13)14,39-27-18-16-15-17-19-27)31-42(29-40,36-24(9)10)37-25(11)12/h15-26H,1-14H3.

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

2-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene has a molecular weight of 686.64 g/mol, XLogP of 11.84, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxy-2,4,4,6,6,8,8-hepta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 139877873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).