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

C45H59O4P — CID 139724529

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

2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol (PubChem CID 139724529) has the molecular formula C45H59O4P and a molecular weight of 694.94 g/mol. Its IUPAC name is 2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol
• PubChem CID: 139724529
• Molecular Formula: C45H59O4P
• Molecular Weight: 694.94 g/mol
• Exact Mass: 694.42
• IUPAC Name: 2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol
• SMILES: Cc1cc(-c2cc(C)cc(C(C)(C)C)c2OP2Oc3c(cc(C)cc3C(C)(C)C)Cc3cc(C)cc(C(C)(C)C)c3O2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C45H59O4P/c1-26-17-30-25-31-18-27(2)23-36(44(11,12)13)40(31)48-50(47-39(30)35(22-26)43(8,9)10)49-41-33(20-29(4)24-37(41)45(14,15)16)32-19-28(3)21-34(38(32)46)42(5,6)7/h17-24,46H,25H2,1-16H3
• InChIKey: HSOQKTNKFYTPEO-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.94
LogP ≤ 5	13.15
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-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol?

The IUPAC name of 2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol (CID 139724529) is 2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol.

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

The canonical SMILES for 2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol is Cc1cc(-c2cc(C)cc(C(C)(C)C)c2OP2Oc3c(cc(C)cc3C(C)(C)C)Cc3cc(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-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol?

The InChIKey is HSOQKTNKFYTPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59O4P/c1-26-17-30-25-31-18-27(2)23-36(44(11,12)13)40(31)48-50(47-39(30)35(22-26)43(8,9)10)49-41-33(20-29(4)24-37(41)45(14,15)16)32-19-28(3)21-34(38(32)46)42(5,6)7/h17-24,46H,25H2,1-16H3.

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

2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol has a molecular weight of 694.94 g/mol, XLogP of 13.15, 3 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-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol is sourced from PubChem (CID 139724529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).