bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite

C50H67O3P — CID 23002702

IUPACbis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite
SMILESCC(C)(C)c1ccc(OP(Oc2cc3ccc(C(C)(C)C)cc3cc2C(C)(C)C)Oc2cc3ccc(C(C)(C)C)cc3cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C50H67O3P/c1-45(2,3)36-21-19-32-29-43(39(48(10,11)12)27-34(32)25-36)52-54(51-42-24-23-38(47(7,8)9)31-41(42)50(16,17)18)53-44-30-33-20-22-37(46(4,5)6)26-35(33)28-40(44)49(13,14)15/h19-31H,1-18H3
InChIKeyZXUJJDHHRJYFQC-UHFFFAOYSA-N
MW747.06 g/mol
LogP15.54
Rot. Bonds6

About bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite

bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite (PubChem CID 23002702) has the molecular formula C50H67O3P and a molecular weight of 747.06 g/mol. Its IUPAC name is bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite.

Molecular Properties

Compound Namebis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite
PubChem CID23002702
Molecular FormulaC50H67O3P
Molecular Weight747.06 g/mol
Exact Mass746.48
IUPAC Namebis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite
SMILESCC(C)(C)c1ccc(OP(Oc2cc3ccc(C(C)(C)C)cc3cc2C(C)(C)C)Oc2cc3ccc(C(C)(C)C)cc3cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C50H67O3P/c1-45(2,3)36-21-19-32-29-43(39(48(10,11)12)27-34(32)25-36)52-54(51-42-24-23-38(47(7,8)9)31-41(42)50(16,17)18)53-44-30-33-20-22-37(46(4,5)6)26-35(33)28-40(44)49(13,14)15/h19-31H,1-18H3
InChIKeyZXUJJDHHRJYFQC-UHFFFAOYSA-N
XLogP15.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.06
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite?
The IUPAC name of bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite (CID 23002702) is bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite.
What is the SMILES notation for bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite?
The canonical SMILES for bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite is CC(C)(C)c1ccc(OP(Oc2cc3ccc(C(C)(C)C)cc3cc2C(C)(C)C)Oc2cc3ccc(C(C)(C)C)cc3cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite?
The InChIKey is ZXUJJDHHRJYFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H67O3P/c1-45(2,3)36-21-19-32-29-43(39(48(10,11)12)27-34(32)25-36)52-54(51-42-24-23-38(47(7,8)9)31-41(42)50(16,17)18)53-44-30-33-20-22-37(46(4,5)6)26-35(33)28-40(44)49(13,14)15/h19-31H,1-18H3.
What are the key properties of bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite?
bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite has a molecular weight of 747.06 g/mol, XLogP of 15.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite is sourced from PubChem (CID 23002702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).