bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane

C84H123O2P — CID 87306706

IUPACbis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2cccc(OPOc3cccc(-c4c(C(C)(C)C)cc(C(C)(C)C)cc4C(C)(C)C)c3-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C84H123O2P/c1-73(2,3)51-43-57(77(13,14)15)67(58(44-51)78(16,17)18)55-39-37-41-65(69(55)71-61(81(25,26)27)47-53(75(7,8)9)48-62(71)82(28,29)30)85-87-86-66-42-38-40-56(68-59(79(19,20)21)45-52(74(4,5)6)46-60(68)80(22,23)24)70(66)72-63(83(31,32)33)49-54(76(10,11)12)50-64(72)84(34,35)36/h37-50,87H,1-36H3
InChIKeySZBCLFZJBOPLHB-UHFFFAOYSA-N
MW1195.88 g/mol
LogP25.89
Rot. Bonds8

About bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane

bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane (PubChem CID 87306706) has the molecular formula C84H123O2P and a molecular weight of 1195.88 g/mol. Its IUPAC name is bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane.

Molecular Properties

Compound Namebis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane
PubChem CID87306706
Molecular FormulaC84H123O2P
Molecular Weight1195.88 g/mol
Exact Mass1194.93
IUPAC Namebis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2cccc(OPOc3cccc(-c4c(C(C)(C)C)cc(C(C)(C)C)cc4C(C)(C)C)c3-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C84H123O2P/c1-73(2,3)51-43-57(77(13,14)15)67(58(44-51)78(16,17)18)55-39-37-41-65(69(55)71-61(81(25,26)27)47-53(75(7,8)9)48-62(71)82(28,29)30)85-87-86-66-42-38-40-56(68-59(79(19,20)21)45-52(74(4,5)6)46-60(68)80(22,23)24)70(66)72-63(83(31,32)33)49-54(76(10,11)12)50-64(72)84(34,35)36/h37-50,87H,1-36H3
InChIKeySZBCLFZJBOPLHB-UHFFFAOYSA-N
XLogP25.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.88
LogP ≤ 525.89
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

[2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane
CID 101225089
1-(2,4,6-tritert-butylphenyl)pentacene
CID 141153745
bis[2,4-bis(2-tert-butylphenyl)-3-phenylphenoxy]phosphane
CID 67204106
(3-tert-butylnaphthalen-2-yl)oxy-[3-[3-(3-tert-butylnaphthalen-2-yl)oxyphosphanyloxynaphthalen-2-yl]naphthalen-2-yl]oxyphosphane
CID 20677953
2,4-ditert-butyl-9,9-dimethylfluorene
CID 140861200
(2,4-ditert-butylphenoxy)-[2-[(2,4-ditert-butylphenoxy)phosphanyloxymethyl]phenoxy]phosphane
CID 59422614
[2-(2,4-ditert-butyl-6-methylphenyl)phenyl] 2-hydroxybenzoate
CID 123496270
[2,4-ditert-butyl-6-(3,5-ditert-butyl-2-naphthalen-2-yloxyphosphanyloxyphenyl)phenoxy]-naphthalen-2-yloxyphosphane
CID 21130823
[2-(2,4-ditert-butylphenyl)-3-phenylphenoxy]-oxophosphanium
CID 150828003
[2,4-ditert-butyl-6-(3,5-ditert-butyl-2-pyridin-3-yloxyphosphanyloxyphenyl)phenoxy]-pyridin-3-yloxyphosphane
CID 21130844
1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene
CID 173053195
2-(2,4-ditert-butylphenyl)-1-phenyl-3-phosphorosooxybenzene
CID 150828004

Frequently Asked Questions

What is the IUPAC name of bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane?
The IUPAC name of bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane (CID 87306706) is bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane.
What is the SMILES notation for bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane?
The canonical SMILES for bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane is CC(C)(C)c1cc(C(C)(C)C)c(-c2cccc(OPOc3cccc(-c4c(C(C)(C)C)cc(C(C)(C)C)cc4C(C)(C)C)c3-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane?
The InChIKey is SZBCLFZJBOPLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H123O2P/c1-73(2,3)51-43-57(77(13,14)15)67(58(44-51)78(16,17)18)55-39-37-41-65(69(55)71-61(81(25,26)27)47-53(75(7,8)9)48-62(71)82(28,29)30)85-87-86-66-42-38-40-56(68-59(79(19,20)21)45-52(74(4,5)6)46-60(68)80(22,23)24)70(66)72-63(83(31,32)33)49-54(76(10,11)12)50-64(72)84(34,35)36/h37-50,87H,1-36H3.
What are the key properties of bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane?
bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane has a molecular weight of 1195.88 g/mol, XLogP of 25.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane is sourced from PubChem (CID 87306706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).