lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C29H42LiO4P — CID 23671856

IUPAClithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.[Li+]
InChIInChI=1S/C29H43O4P.Li/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;/h14-17H,13H2,1-12H3,(H,30,31);/q;+1/p-1
InChIKeyUADIOTAIECKQLQ-UHFFFAOYSA-M
MW492.57 g/mol
LogP4.71
Rot. Bonds

About lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 23671856) has the molecular formula C29H42LiO4P and a molecular weight of 492.57 g/mol. Its IUPAC name is lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Namelithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID23671856
Molecular FormulaC29H42LiO4P
Molecular Weight492.57 g/mol
Exact Mass492.30
IUPAC Namelithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.[Li+]
InChIInChI=1S/C29H43O4P.Li/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;/h14-17H,13H2,1-12H3,(H,30,31);/q;+1/p-1
InChIKeyUADIOTAIECKQLQ-UHFFFAOYSA-M
XLogP4.71
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide with MolForge

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Related Compounds

2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)
CID 6928
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
CID 8398
Trixylenyl phosphate
CID 19736
Tris(p-t-butylphenyl) phosphate
CID 6530
Tris(2,4-di-tert-butylphenyl) phosphite
CID 91601
p-tert-Butylphenyl diphenyl phosphate
CID 70425
2,2'-Ethylidenebis(4,6-di-tert-butylphenol)
CID 118899
Phosphoric acid, (1,1-dimethylethyl)phenyl diphenyl ester
CID 158333
Bis(t-butylphenyl) phenyl phosphate
CID 47696
1,3,7,9-tetratert-butyl-11-fluoro-5-methyl-5H-benzo(d)(1,3,2)benzodioxaphosphocine
CID 86348
Tris(2,4-DI-tert-butylphenyl)phosphate
CID 14572930
2,2'-Methylenebis(4,6-di-tert-butylphenol)
CID 84391

Frequently Asked Questions

What is the IUPAC name of lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 23671856) is lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.[Li+].
What is the InChIKey of lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is UADIOTAIECKQLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H43O4P.Li/c1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;/h14-17H,13H2,1-12H3,(H,30,31);/q;+1/p-1.
What are the key properties of lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 492.57 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,3,7,9-tetratert-butyl-11-oxido-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 23671856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).