bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane

C52H59O2P — CID 162462392

IUPACbis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane
SMILESCC(C)(c1ccccc1)c1ccc(OP(Oc2ccc(C(C)(C)c3ccccc3)cc2C(C)(C)c2ccccc2)C(C)(C)C)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C52H59O2P/c1-48(2,3)55(53-46-34-32-42(49(4,5)38-24-16-12-17-25-38)36-44(46)51(8,9)40-28-20-14-21-29-40)54-47-35-33-43(50(6,7)39-26-18-13-19-27-39)37-45(47)52(10,11)41-30-22-15-23-31-41/h12-37H,1-11H3
InChIKeyWIRDXSSXIHLCFI-UHFFFAOYSA-N
MW747.02 g/mol
LogP14.56
Rot. Bonds12

About bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane

bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane (PubChem CID 162462392) has the molecular formula C52H59O2P and a molecular weight of 747.02 g/mol. Its IUPAC name is bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane.

Molecular Properties

Compound Namebis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane
PubChem CID162462392
Molecular FormulaC52H59O2P
Molecular Weight747.02 g/mol
Exact Mass746.43
IUPAC Namebis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane
SMILESCC(C)(c1ccccc1)c1ccc(OP(Oc2ccc(C(C)(C)c3ccccc3)cc2C(C)(C)c2ccccc2)C(C)(C)C)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C52H59O2P/c1-48(2,3)55(53-46-34-32-42(49(4,5)38-24-16-12-17-25-38)36-44(46)51(8,9)40-28-20-14-21-29-40)54-47-35-33-43(50(6,7)39-26-18-13-19-27-39)37-45(47)52(10,11)41-30-22-15-23-31-41/h12-37H,1-11H3
InChIKeyWIRDXSSXIHLCFI-UHFFFAOYSA-N
XLogP14.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.02
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,4-bis(2-phenylpropan-2-yl)phenyl] methyl [4-(2-phenylpropan-2-yl)phenyl] phosphite
CID 58388390
tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)
CID 22395010
3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane
CID 141356478
2-phenylpropan-2-ylbenzene
CID 13065
2-methoxy-5-(2-phenylpropan-2-yl)aniline;hydrochloride
CID 2757944
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
bis(2-tert-butyl-4-(2-phenylpropan-2-yl)phenolate);hexakis(propan-2-olate);bis(titanium(4+))
CID 139164044
ditert-butyl-(2,4-ditert-butylphenoxy)phosphane
CID 137456665
[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
CID 102067968
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
6,12,21,27-tetrakis(2-phenylpropan-2-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene
CID 164809506
5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
CID 163582770

Frequently Asked Questions

What is the IUPAC name of bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane?
The IUPAC name of bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane (CID 162462392) is bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane.
What is the SMILES notation for bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane?
The canonical SMILES for bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane is CC(C)(c1ccccc1)c1ccc(OP(Oc2ccc(C(C)(C)c3ccccc3)cc2C(C)(C)c2ccccc2)C(C)(C)C)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane?
The InChIKey is WIRDXSSXIHLCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59O2P/c1-48(2,3)55(53-46-34-32-42(49(4,5)38-24-16-12-17-25-38)36-44(46)51(8,9)40-28-20-14-21-29-40)54-47-35-33-43(50(6,7)39-26-18-13-19-27-39)37-45(47)52(10,11)41-30-22-15-23-31-41/h12-37H,1-11H3.
What are the key properties of bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane?
bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane has a molecular weight of 747.02 g/mol, XLogP of 14.56, 12 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-phenylpropan-2-yl)phenoxy]-tert-butylphosphane is sourced from PubChem (CID 162462392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).