[4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate

C69H88O10P2Si2 — CID 58640338

About [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate

[4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate (PubChem CID 58640338) has the molecular formula C69H88O10P2Si2 and a molecular weight of 1195.57 g/mol. Its IUPAC name is [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 58640338
• Molecular Formula: C69H88O10P2Si2
• Molecular Weight: 1195.57 g/mol
• Exact Mass: 1194.54
• IUPAC Name: [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate
• SMILES: Cc1cc(C)c(-c2cc(-c3cc(-c4c(C)cc(C)cc4C)cc([Si](C)(C)C)c3Op3oc4c(C(C)(C)C)cc(CC(=O)C(C)(C)C)cc4c4cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c4o3)c(OP3OCC(=O)O3)c([Si](C)(C)C)c2)c(C)c1
• InChI: InChI=1S/C69H88O10P2Si2/c1-39-25-41(3)59(42(4)26-39)46-32-50(63(55(34-46)82(19,20)21)78-80-73-38-58(71)75-80)51-33-47(60-43(5)27-40(2)28-44(60)6)35-56(83(22,23)24)64(51)79-81-76-61-49(29-45(30-53(61)66(7,8)9)31-57(70)68(13,14)15)52-36-48(74-65(72)69(16,17)18)37-54(62(52)77-81)67(10,11)12/h25-30,32-37H,31,38H2,1-24H3
• InChIKey: PZXOGIXWNHAWBE-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 123.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.57
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate (CID 58640338) is [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate is Cc1cc(C)c(-c2cc(-c3cc(-c4c(C)cc(C)cc4C)cc([Si](C)(C)C)c3Op3oc4c(C(C)(C)C)cc(CC(=O)C(C)(C)C)cc4c4cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c4o3)c(OP3OCC(=O)O3)c([Si](C)(C)C)c2)c(C)c1.

What is the InChIKey of [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate?

The InChIKey is PZXOGIXWNHAWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H88O10P2Si2/c1-39-25-41(3)59(42(4)26-39)46-32-50(63(55(34-46)82(19,20)21)78-80-73-38-58(71)75-80)51-33-47(60-43(5)27-40(2)28-44(60)6)35-56(83(22,23)24)64(51)79-81-76-61-49(29-45(30-53(61)66(7,8)9)31-57(70)68(13,14)15)52-36-48(74-65(72)69(16,17)18)37-54(62(52)77-81)67(10,11)12/h25-30,32-37H,31,38H2,1-24H3.

What are the key properties of [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate?

[4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate has a molecular weight of 1195.57 g/mol, XLogP of 18.96, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58640338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).