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

C49H67O5P — CID 21199560

IUPAC2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5-propan-2-yl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(C)cc(C(C)(C)C)c2OP2(=O)Oc3c(cc(C)cc3C(C)(C)C)C(C(C)C)c3cc(C)cc(C(C)(C)C)c3O2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C49H67O5P/c1-28(2)41-35-21-31(5)25-39(48(13,14)15)44(35)53-55(51,54-45-36(41)22-32(6)26-40(45)49(16,17)18)52-43-34(20-30(4)24-38(43)47(10,11)12)27-33-19-29(3)23-37(42(33)50)46(7,8)9/h19-26,28,41,50H,27H2,1-18H3
InChIKeyCOARCKJDTXPGOY-UHFFFAOYSA-N
MW767.04 g/mol
LogP14.15
Rot. Bonds5

About 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5-propan-2-yl-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-3,7-dimethyl-11-oxo-5-propan-2-yl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol (PubChem CID 21199560) has the molecular formula C49H67O5P and a molecular weight of 767.04 g/mol. Its IUPAC name is 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5-propan-2-yl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5-propan-2-yl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol
PubChem CID21199560
Molecular FormulaC49H67O5P
Molecular Weight767.04 g/mol
Exact Mass766.47
IUPAC Name2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5-propan-2-yl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(C)cc(C(C)(C)C)c2OP2(=O)Oc3c(cc(C)cc3C(C)(C)C)C(C(C)C)c3cc(C)cc(C(C)(C)C)c3O2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C49H67O5P/c1-28(2)41-35-21-31(5)25-39(48(13,14)15)44(35)53-55(51,54-45-36(41)22-32(6)26-40(45)49(16,17)18)52-43-34(20-30(4)24-38(43)47(10,11)12)27-33-19-29(3)23-37(42(33)50)46(7,8)9/h19-26,28,41,50H,27H2,1-18H3
InChIKeyCOARCKJDTXPGOY-UHFFFAOYSA-N
XLogP14.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.04
LogP ≤ 514.15
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-2-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5-propan-2-yl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]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-2-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5-propan-2-yl-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-3,7-dimethyl-11-oxo-5-propan-2-yl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol (CID 21199560) is 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5-propan-2-yl-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-3,7-dimethyl-11-oxo-5-propan-2-yl-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-3,7-dimethyl-11-oxo-5-propan-2-yl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol is Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2OP2(=O)Oc3c(cc(C)cc3C(C)(C)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-3,7-dimethyl-11-oxo-5-propan-2-yl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol?
The InChIKey is COARCKJDTXPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67O5P/c1-28(2)41-35-21-31(5)25-39(48(13,14)15)44(35)53-55(51,54-45-36(41)22-32(6)26-40(45)49(16,17)18)52-43-34(20-30(4)24-38(43)47(10,11)12)27-33-19-29(3)23-37(42(33)50)46(7,8)9/h19-26,28,41,50H,27H2,1-18H3.
What are the key properties of 2-tert-butyl-6-[[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5-propan-2-yl-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-3,7-dimethyl-11-oxo-5-propan-2-yl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol has a molecular weight of 767.04 g/mol, XLogP of 14.15, 5 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-2-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5-propan-2-yl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]methyl]-4-methylphenol is sourced from PubChem (CID 21199560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).