3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal

C12H26F6N5O4P5 — CID 89080949

About 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal

3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal (PubChem CID 89080949) has the molecular formula C12H26F6N5O4P5 and a molecular weight of 573.23 g/mol. Its IUPAC name is 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal.

Molecular Properties

• Compound Name: 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal
• PubChem CID: 89080949
• Molecular Formula: C12H26F6N5O4P5
• Molecular Weight: 573.23 g/mol
• Exact Mass: 573.06
• IUPAC Name: 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal
• SMILES: CCCOP1(F)=NP(F)(CCC=O)=NP(F)(F)=NP(F)(OCCC)=NP(F)(OCCC)=N1
• InChI: InChI=1S/C12H26F6N5O4P5/c1-4-9-25-30(16)20-28(13,12-7-8-24)19-29(14,15)21-31(17,26-10-5-2)23-32(18,22-30)27-11-6-3/h8H,4-7,9-12H2,1-3H3
• InChIKey: YIUFRTDBCKVPMY-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 106.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.23
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal?

The IUPAC name of 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal (CID 89080949) is 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal.

What is the SMILES notation for 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal?

The canonical SMILES for 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal is CCCOP1(F)=NP(F)(CCC=O)=NP(F)(F)=NP(F)(OCCC)=NP(F)(OCCC)=N1.

What is the InChIKey of 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal?

The InChIKey is YIUFRTDBCKVPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26F6N5O4P5/c1-4-9-25-30(16)20-28(13,12-7-8-24)19-29(14,15)21-31(17,26-10-5-2)23-32(18,22-30)27-11-6-3/h8H,4-7,9-12H2,1-3H3.

What are the key properties of 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal?

3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal has a molecular weight of 573.23 g/mol, XLogP of 10.50, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4,4,6,8,10-hexafluoro-6,8,10-tripropoxy-1,3,5,7,9-pentaza-2λ5,4λ5,6λ5,8λ5,10λ5-pentaphosphacyclodeca-2,4,6,8,10-pentaen-2-yl)propanal is sourced from PubChem (CID 89080949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).