2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol

C47H63O4P — CID 139724526

About 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol

2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol (PubChem CID 139724526) has the molecular formula C47H63O4P and a molecular weight of 722.99 g/mol. Its IUPAC name is 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol
• PubChem CID: 139724526
• Molecular Formula: C47H63O4P
• Molecular Weight: 722.99 g/mol
• Exact Mass: 722.45
• IUPAC Name: 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol
• SMILES: Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2OP2Oc3c(cc(C)cc3C(C)(C)C)C(C)c3cc(C)cc(C(C)(C)C)c3O2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C47H63O4P/c1-27-18-32(40(48)36(22-27)44(6,7)8)26-33-19-28(2)23-37(45(9,10)11)41(33)49-52-50-42-34(20-29(3)24-38(42)46(12,13)14)31(5)35-21-30(4)25-39(43(35)51-52)47(15,16)17/h18-25,31,48H,26H2,1-17H3
• InChIKey: WFRLPTKNAXVSLY-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.99
LogP ≤ 5	13.64
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-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol?

The IUPAC name of 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol (CID 139724526) is 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol.

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

The canonical SMILES for 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol is Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2OP2Oc3c(cc(C)cc3C(C)(C)C)C(C)c3cc(C)cc(C(C)(C)C)c3O2)c(O)c(C(C)(C)C)c1.

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

The InChIKey is WFRLPTKNAXVSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63O4P/c1-27-18-32(40(48)36(22-27)44(6,7)8)26-33-19-28(2)23-37(45(9,10)11)41(33)49-52-50-42-34(20-29(3)24-38(42)46(12,13)14)31(5)35-21-30(4)25-39(43(35)51-52)47(15,16)17/h18-25,31,48H,26H2,1-17H3.

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

2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol has a molecular weight of 722.99 g/mol, XLogP of 13.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,5,7-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol is sourced from PubChem (CID 139724526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).