[phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone

C39H46O8P2 — CID 59601983

About [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone

[phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 59601983) has the molecular formula C39H46O8P2 and a molecular weight of 704.74 g/mol. Its IUPAC name is [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

• Compound Name: [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone
• PubChem CID: 59601983
• Molecular Formula: C39H46O8P2
• Molecular Weight: 704.74 g/mol
• Exact Mass: 704.27
• IUPAC Name: [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone
• SMILES: Cc1cc(C)c(C(=O)P(=O)(OCCCOCCOCCOP(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C39H46O8P2/c1-28-24-30(3)36(31(4)25-28)38(40)48(42,34-14-9-7-10-15-34)46-19-13-18-44-20-21-45-22-23-47-49(43,35-16-11-8-12-17-35)39(41)37-32(5)26-29(2)27-33(37)6/h7-12,14-17,24-27H,13,18-23H2,1-6H3
• InChIKey: YLDMDLFDXDQGJV-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.74
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone?

The IUPAC name of [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone (CID 59601983) is [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone.

What is the SMILES notation for [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone?

The canonical SMILES for [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)P(=O)(OCCCOCCOCCOP(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c2ccccc2)c(C)c1.

What is the InChIKey of [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone?

The InChIKey is YLDMDLFDXDQGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O8P2/c1-28-24-30(3)36(31(4)25-28)38(40)48(42,34-14-9-7-10-15-34)46-19-13-18-44-20-21-45-22-23-47-49(43,35-16-11-8-12-17-35)39(41)37-32(5)26-29(2)27-33(37)6/h7-12,14-17,24-27H,13,18-23H2,1-6H3.

What are the key properties of [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone?

[phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 704.74 g/mol, XLogP of 8.18, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [phenyl-[3-[2-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]oxyethoxy]ethoxy]propoxy]phosphoryl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 59601983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).