tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate

C59H69O6P — CID 118530084

About tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate

tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate (PubChem CID 118530084) has the molecular formula C59H69O6P and a molecular weight of 905.17 g/mol. Its IUPAC name is tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate
• PubChem CID: 118530084
• Molecular Formula: C59H69O6P
• Molecular Weight: 905.17 g/mol
• Exact Mass: 904.48
• IUPAC Name: tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate
• SMILES: CC(C)(C)OC(=O)Oc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP2OC(c3ccccc3)(c3ccccc3)C(c3ccccc3)(c3ccccc3)O2)cc(C(C)(C)C)cc1C(C)(C)C
• InChI: InChI=1S/C59H69O6P/c1-53(2,3)44-36-46(50(48(38-44)55(7,8)9)61-52(60)62-57(13,14)15)47-37-45(54(4,5)6)39-49(56(10,11)12)51(47)63-66-64-58(40-28-20-16-21-29-40,41-30-22-17-23-31-41)59(65-66,42-32-24-18-25-33-42)43-34-26-19-27-35-43/h16-39H,1-15H3
• InChIKey: VQQMMRDJCDVIND-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.17
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate (CID 118530084) is tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP2OC(c3ccccc3)(c3ccccc3)C(c3ccccc3)(c3ccccc3)O2)cc(C(C)(C)C)cc1C(C)(C)C.

What is the InChIKey of tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate?

The InChIKey is VQQMMRDJCDVIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H69O6P/c1-53(2,3)44-36-46(50(48(38-44)55(7,8)9)61-52(60)62-57(13,14)15)47-37-45(54(4,5)6)39-49(56(10,11)12)51(47)63-66-64-58(40-28-20-16-21-29-40,41-30-22-17-23-31-41)59(65-66,42-32-24-18-25-33-42)43-34-26-19-27-35-43/h16-39H,1-15H3.

What are the key properties of tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate?

tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate has a molecular weight of 905.17 g/mol, XLogP of 16.40, 8 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-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]phenyl]phenyl] carbonate is sourced from PubChem (CID 118530084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).