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

C53H75O5P — CID 139780892

IUPAC2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(C)cc(C(C)(C)C)c2OP2(=O)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)C(C)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C53H75O5P/c1-31-22-34(44(54)40(24-31)50(10,11)12)26-35-23-32(2)25-41(51(13,14)15)45(35)56-59(55)57-46-38(27-36(48(4,5)6)29-42(46)52(16,17)18)33(3)39-28-37(49(7,8)9)30-43(47(39)58-59)53(19,20)21/h22-25,27-30,33,54H,26H2,1-21H3
InChIKeyXKKDZXQEUDGXCX-UHFFFAOYSA-N
MW823.15 g/mol
LogP15.49
Rot. Bonds4

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

2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol (PubChem CID 139780892) has the molecular formula C53H75O5P and a molecular weight of 823.15 g/mol. Its IUPAC name is 2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol
PubChem CID139780892
Molecular FormulaC53H75O5P
Molecular Weight823.15 g/mol
Exact Mass822.54
IUPAC Name2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(C)cc(C(C)(C)C)c2OP2(=O)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)C(C)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C53H75O5P/c1-31-22-34(44(54)40(24-31)50(10,11)12)26-35-23-32(2)25-41(51(13,14)15)45(35)56-59(55)57-46-38(27-36(48(4,5)6)29-42(46)52(16,17)18)33(3)39-28-37(49(7,8)9)30-43(47(39)58-59)53(19,20)21/h22-25,27-30,33,54H,26H2,1-21H3
InChIKeyXKKDZXQEUDGXCX-UHFFFAOYSA-N
XLogP15.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.15
LogP ≤ 515.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol (CID 139780892) is 2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol is Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2OP2(=O)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)C(C)c3cc(C(C)(C)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-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol?
The InChIKey is XKKDZXQEUDGXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H75O5P/c1-31-22-34(44(54)40(24-31)50(10,11)12)26-35-23-32(2)25-41(51(13,14)15)45(35)56-59(55)57-46-38(27-36(48(4,5)6)29-42(46)52(16,17)18)33(3)39-28-37(49(7,8)9)30-43(47(39)58-59)53(19,20)21/h22-25,27-30,33,54H,26H2,1-21H3.
What are the key properties of 2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol?
2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol has a molecular weight of 823.15 g/mol, XLogP of 15.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[3-tert-butyl-5-methyl-2-[(1,3,7,9-tetratert-butyl-5-methyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]methyl]-4-methylphenol is sourced from PubChem (CID 139780892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).