2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

C30H34N3O6P3 — CID 139877889

About 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene

2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (PubChem CID 139877889) has the molecular formula C30H34N3O6P3 and a molecular weight of 625.54 g/mol. Its IUPAC name is 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

Molecular Properties

• Compound Name: 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
• PubChem CID: 139877889
• Molecular Formula: C30H34N3O6P3
• Molecular Weight: 625.54 g/mol
• Exact Mass: 625.17
• IUPAC Name: 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
• SMILES: CCCOP1(OCCC)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=N1
• InChI: InChI=1S/C30H34N3O6P3/c1-3-25-34-40(35-26-4-2)31-41(36-27-17-9-5-10-18-27,37-28-19-11-6-12-20-28)33-42(32-40,38-29-21-13-7-14-22-29)39-30-23-15-8-16-24-30/h5-24H,3-4,25-26H2,1-2H3
• InChIKey: JBNBCESWHFHMDL-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 92.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.54
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?

The IUPAC name of 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene (CID 139877889) is 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene.

What is the SMILES notation for 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?

The canonical SMILES for 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is CCCOP1(OCCC)=NP(Oc2ccccc2)(Oc2ccccc2)=NP(Oc2ccccc2)(Oc2ccccc2)=N1.

What is the InChIKey of 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?

The InChIKey is JBNBCESWHFHMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N3O6P3/c1-3-25-34-40(35-26-4-2)31-41(36-27-17-9-5-10-18-27,37-28-19-11-6-12-20-28)33-42(32-40,38-29-21-13-7-14-22-29)39-30-23-15-8-16-24-30/h5-24H,3-4,25-26H2,1-2H3.

What are the key properties of 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene?

2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene has a molecular weight of 625.54 g/mol, XLogP of 11.01, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,4,4-tetraphenoxy-6,6-dipropoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 139877889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).