lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride

C29H46LiO4P — CID 173031664

IUPAClithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride
SMILESCC(C)(C)c1ccc(C(OP(=O)(O)O)c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.[H-].[Li+]
InChIInChI=1S/C29H45O4P.Li.H/c1-26(2,3)19-13-15-21(23(17-19)28(7,8)9)25(33-34(30,31)32)22-16-14-20(27(4,5)6)18-24(22)29(10,11)12;;/h13-18,25H,1-12H3,(H2,30,31,32);;/q;+1;-1
InChIKeyXNXAYJRGQCCKNT-UHFFFAOYSA-N
MW496.60 g/mol
LogP5.19
Rot. Bonds4

About lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride

lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride (PubChem CID 173031664) has the molecular formula C29H46LiO4P and a molecular weight of 496.60 g/mol. Its IUPAC name is lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride.

Molecular Properties

Compound Namelithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride
PubChem CID173031664
Molecular FormulaC29H46LiO4P
Molecular Weight496.60 g/mol
Exact Mass496.33
IUPAC Namelithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride
SMILESCC(C)(C)c1ccc(C(OP(=O)(O)O)c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.[H-].[Li+]
InChIInChI=1S/C29H45O4P.Li.H/c1-26(2,3)19-13-15-21(23(17-19)28(7,8)9)25(33-34(30,31)32)22-16-14-20(27(4,5)6)18-24(22)29(10,11)12;;/h13-18,25H,1-12H3,(H2,30,31,32);;/q;+1;-1
InChIKeyXNXAYJRGQCCKNT-UHFFFAOYSA-N
XLogP5.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
2,4-ditert-butyl-1-(dichloromethyl)benzene
CID 164523790
2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid
CID 69284409
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159327100
(3,6-ditert-butylnaphthalen-2-yl) dihydrogen phosphate
CID 162260260
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
CID 141015068
[1-(2,4-ditert-butylphenyl)-3-dihydroxyphosphanyloxy-2,2-dimethylpropyl] dihydrogen phosphite
CID 23201164
(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
CID 140989157
sodium bis(2,4-ditert-butylphenoxy) phosphate
CID 141264993
bis(2,4-ditert-butylphenyl) sulfanyl phosphate
CID 173040283

Frequently Asked Questions

What is the IUPAC name of lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride?
The IUPAC name of lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride (CID 173031664) is lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride.
What is the SMILES notation for lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride?
The canonical SMILES for lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride is CC(C)(C)c1ccc(C(OP(=O)(O)O)c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.[H-].[Li+].
What is the InChIKey of lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride?
The InChIKey is XNXAYJRGQCCKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45O4P.Li.H/c1-26(2,3)19-13-15-21(23(17-19)28(7,8)9)25(33-34(30,31)32)22-16-14-20(27(4,5)6)18-24(22)29(10,11)12;;/h13-18,25H,1-12H3,(H2,30,31,32);;/q;+1;-1.
What are the key properties of lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride?
lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride has a molecular weight of 496.60 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride is sourced from PubChem (CID 173031664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).