2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol

C59H87O4P — CID 139724523

About 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol

2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol (PubChem CID 139724523) has the molecular formula C59H87O4P and a molecular weight of 891.31 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
• PubChem CID: 139724523
• Molecular Formula: C59H87O4P
• Molecular Weight: 891.31 g/mol
• Exact Mass: 890.63
• IUPAC Name: 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol
• SMILES: CC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(Oc2c(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc2C(C)(C)C)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
• InChI: InChI=1S/C59H87O4P/c1-35-42-29-40(54(8,9)10)33-46(58(20,21)22)50(42)62-64(63-51-43(35)30-41(55(11,12)13)34-47(51)59(23,24)25)61-49-37(28-39(53(5,6)7)32-45(49)57(17,18)19)26-36-27-38(52(2,3)4)31-44(48(36)60)56(14,15)16/h27-35,60H,26H2,1-25H3
• InChIKey: DRRHVBMCROPTIJ-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.31
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol (CID 139724523) is 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol is CC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(Oc2c(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc(C(C)(C)C)cc2C(C)(C)C)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.

What is the InChIKey of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol?

The InChIKey is DRRHVBMCROPTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H87O4P/c1-35-42-29-40(54(8,9)10)33-46(58(20,21)22)50(42)62-64(63-51-43(35)30-41(55(11,12)13)34-47(51)59(23,24)25)61-49-37(28-39(53(5,6)7)32-45(49)57(17,18)19)26-36-27-38(52(2,3)4)31-44(48(36)60)56(14,15)16/h27-35,60H,26H2,1-25H3.

What are the key properties of 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol?

2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol has a molecular weight of 891.31 g/mol, XLogP of 17.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[3,5-ditert-butyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]phenol is sourced from PubChem (CID 139724523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).