tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate

C49H65O6P — CID 118530076

About tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate

tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate (PubChem CID 118530076) has the molecular formula C49H65O6P and a molecular weight of 781.03 g/mol. Its IUPAC name is tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate
• PubChem CID: 118530076
• Molecular Formula: C49H65O6P
• Molecular Weight: 781.03 g/mol
• Exact Mass: 780.45
• IUPAC Name: tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate
• SMILES: Cc1cc(C)c2op(Oc3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4OC(=O)OC(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)oc3c(C)cc(C)cc3c2c1
• InChI: InChI=1S/C49H65O6P/c1-28-20-30(3)40-34(22-28)35-23-29(2)21-31(4)41(35)54-56(53-40)55-43-37(25-33(46(8,9)10)27-39(43)48(14,15)16)36-24-32(45(5,6)7)26-38(47(11,12)13)42(36)51-44(50)52-49(17,18)19/h20-27H,1-19H3
• InChIKey: GLDJLMMXGIVAHN-UHFFFAOYSA-N
• XLogP: 15.54
• TPSA: 71.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.03
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate (CID 118530076) is tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate is Cc1cc(C)c2op(Oc3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4OC(=O)OC(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)oc3c(C)cc(C)cc3c2c1.

What is the InChIKey of tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate?

The InChIKey is GLDJLMMXGIVAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65O6P/c1-28-20-30(3)40-34(22-28)35-23-29(2)21-31(4)41(35)54-56(53-40)55-43-37(25-33(46(8,9)10)27-39(43)48(14,15)16)36-24-32(45(5,6)7)26-38(47(11,12)13)42(36)51-44(50)52-49(17,18)19/h20-27H,1-19H3.

What are the key properties of tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate?

tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate has a molecular weight of 781.03 g/mol, XLogP of 15.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate is sourced from PubChem (CID 118530076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).