[4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite

C66H75O9P — CID 135226053

IUPAC[4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite
SMILESCC(C)(C)c1ccc2c(c1)C(c1cc(C(C)(C)C)ccc1OP(Oc1ccc(C(C)(C)C)cc1C1C(=O)Oc3ccc(C(C)(C)C)cc31)Oc1ccc(C(C)(C)C)cc1[C@@H]1C(=O)Oc3ccc(C(C)(C)C)cc31)C(=O)O2
InChIInChI=1S/C66H75O9P/c1-61(2,3)37-19-25-49-43(31-37)55(58(67)70-49)46-34-40(64(10,11)12)22-28-52(46)73-76(74-53-29-23-41(65(13,14)15)35-47(53)56-44-32-38(62(4,5)6)20-26-50(44)71-59(56)68)75-54-30-24-42(66(16,17)18)36-48(54)57-45-33-39(63(7,8)9)21-27-51(45)72-60(57)69/h19-36,55-57H,1-18H3/t55-,56?,57?,76?/m1/s1
InChIKeyWRSLJUGSRXYAAX-RVMPTPKYSA-N
MW1043.29 g/mol
LogP16.39
Rot. Bonds9

About [4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite

[4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite (PubChem CID 135226053) has the molecular formula C66H75O9P and a molecular weight of 1043.29 g/mol. Its IUPAC name is [4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite.

Molecular Properties

Compound Name[4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite
PubChem CID135226053
Molecular FormulaC66H75O9P
Molecular Weight1043.29 g/mol
Exact Mass1042.51
IUPAC Name[4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite
SMILESCC(C)(C)c1ccc2c(c1)C(c1cc(C(C)(C)C)ccc1OP(Oc1ccc(C(C)(C)C)cc1C1C(=O)Oc3ccc(C(C)(C)C)cc31)Oc1ccc(C(C)(C)C)cc1[C@@H]1C(=O)Oc3ccc(C(C)(C)C)cc31)C(=O)O2
InChIInChI=1S/C66H75O9P/c1-61(2,3)37-19-25-49-43(31-37)55(58(67)70-49)46-34-40(64(10,11)12)22-28-52(46)73-76(74-53-29-23-41(65(13,14)15)35-47(53)56-44-32-38(62(4,5)6)20-26-50(44)71-59(56)68)75-54-30-24-42(66(16,17)18)36-48(54)57-45-33-39(63(7,8)9)21-27-51(45)72-60(57)69/h19-36,55-57H,1-18H3/t55-,56?,57?,76?/m1/s1
InChIKeyWRSLJUGSRXYAAX-RVMPTPKYSA-N
XLogP16.39
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.29
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite?
The IUPAC name of [4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite (CID 135226053) is [4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite.
What is the SMILES notation for [4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite?
The canonical SMILES for [4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite is CC(C)(C)c1ccc2c(c1)C(c1cc(C(C)(C)C)ccc1OP(Oc1ccc(C(C)(C)C)cc1C1C(=O)Oc3ccc(C(C)(C)C)cc31)Oc1ccc(C(C)(C)C)cc1[C@@H]1C(=O)Oc3ccc(C(C)(C)C)cc31)C(=O)O2.
What is the InChIKey of [4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite?
The InChIKey is WRSLJUGSRXYAAX-RVMPTPKYSA-N. The full InChI is InChI=1S/C66H75O9P/c1-61(2,3)37-19-25-49-43(31-37)55(58(67)70-49)46-34-40(64(10,11)12)22-28-52(46)73-76(74-53-29-23-41(65(13,14)15)35-47(53)56-44-32-38(62(4,5)6)20-26-50(44)71-59(56)68)75-54-30-24-42(66(16,17)18)36-48(54)57-45-33-39(63(7,8)9)21-27-51(45)72-60(57)69/h19-36,55-57H,1-18H3/t55-,56?,57?,76?/m1/s1.
What are the key properties of [4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite?
[4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite has a molecular weight of 1043.29 g/mol, XLogP of 16.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-[(3R)-5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl]phenyl] bis[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] phosphite is sourced from PubChem (CID 135226053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).