bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane

C64H67O2P — CID 67204106

IUPACbis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane
SMILESCC(C)(C)c1ccccc1-c1ccc(OPOc2ccc(-c3ccccc3C(C)(C)C)c(-c3ccccc3)c2-c2ccccc2C(C)(C)C)c(-c2ccccc2C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C64H67O2P/c1-61(2,3)51-35-23-19-31-45(51)47-39-41-55(59(57(47)43-27-15-13-16-28-43)49-33-21-25-37-53(49)63(7,8)9)65-67-66-56-42-40-48(46-32-20-24-36-52(46)62(4,5)6)58(44-29-17-14-18-30-44)60(56)50-34-22-26-38-54(50)64(10,11)12/h13-42,67H,1-12H3
InChIKeyZUMWWZSLZAKGFN-UHFFFAOYSA-N
MW899.21 g/mol
LogP18.84
Rot. Bonds10

About bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane

bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane (PubChem CID 67204106) has the molecular formula C64H67O2P and a molecular weight of 899.21 g/mol. Its IUPAC name is bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane.

Molecular Properties

Compound Namebis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane
PubChem CID67204106
Molecular FormulaC64H67O2P
Molecular Weight899.21 g/mol
Exact Mass898.49
IUPAC Namebis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane
SMILESCC(C)(C)c1ccccc1-c1ccc(OPOc2ccc(-c3ccccc3C(C)(C)C)c(-c3ccccc3)c2-c2ccccc2C(C)(C)C)c(-c2ccccc2C(C)(C)C)c1-c1ccccc1
InChIInChI=1S/C64H67O2P/c1-61(2,3)51-35-23-19-31-45(51)47-39-41-55(59(57(47)43-27-15-13-16-28-43)49-33-21-25-37-53(49)63(7,8)9)65-67-66-56-42-40-48(46-32-20-24-36-52(46)62(4,5)6)58(44-29-17-14-18-30-44)60(56)50-34-22-26-38-54(50)64(10,11)12/h13-42,67H,1-12H3
InChIKeyZUMWWZSLZAKGFN-UHFFFAOYSA-N
XLogP18.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.21
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane?
The IUPAC name of bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane (CID 67204106) is bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane.
What is the SMILES notation for bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane?
The canonical SMILES for bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane is CC(C)(C)c1ccccc1-c1ccc(OPOc2ccc(-c3ccccc3C(C)(C)C)c(-c3ccccc3)c2-c2ccccc2C(C)(C)C)c(-c2ccccc2C(C)(C)C)c1-c1ccccc1.
What is the InChIKey of bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane?
The InChIKey is ZUMWWZSLZAKGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H67O2P/c1-61(2,3)51-35-23-19-31-45(51)47-39-41-55(59(57(47)43-27-15-13-16-28-43)49-33-21-25-37-53(49)63(7,8)9)65-67-66-56-42-40-48(46-32-20-24-36-52(46)62(4,5)6)58(44-29-17-14-18-30-44)60(56)50-34-22-26-38-54(50)64(10,11)12/h13-42,67H,1-12H3.
What are the key properties of bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane?
bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane has a molecular weight of 899.21 g/mol, XLogP of 18.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane is sourced from PubChem (CID 67204106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).