lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone

C28H41LiO7P+ — CID 22460046

IUPAClithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone
SMILESCOC(C)Oc1cc(OC(C)OC)c(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OC(C)OC)c1.[Li+]
InChIInChI=1S/C28H41O7P.Li/c1-16-12-21(28(6,7)8)13-17(2)25(16)27(29)36-26-23(34-19(4)31-10)14-22(33-18(3)30-9)15-24(26)35-20(5)32-11;/h12-15,18-20,36H,1-11H3;/q;+1
InChIKeyIOAKRYAFZSTRSG-UHFFFAOYSA-N
MW527.54 g/mol
LogP2.86
Rot. Bonds12

About lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone

lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone (PubChem CID 22460046) has the molecular formula C28H41LiO7P+ and a molecular weight of 527.54 g/mol. Its IUPAC name is lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone.

Molecular Properties

Compound Namelithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone
PubChem CID22460046
Molecular FormulaC28H41LiO7P+
Molecular Weight527.54 g/mol
Exact Mass527.27
IUPAC Namelithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone
SMILESCOC(C)Oc1cc(OC(C)OC)c(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OC(C)OC)c1.[Li+]
InChIInChI=1S/C28H41O7P.Li/c1-16-12-21(28(6,7)8)13-17(2)25(16)27(29)36-26-23(34-19(4)31-10)14-22(33-18(3)30-9)15-24(26)35-20(5)32-11;/h12-15,18-20,36H,1-11H3;/q;+1
InChIKeyIOAKRYAFZSTRSG-UHFFFAOYSA-N
XLogP2.86
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2,4-bis(1-methoxyethoxy)phenyl]phosphanyl-(4-tert-butyl-2,6-dimethylphenyl)methanone
CID 18513930
(2,4,6-trimethoxyphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone
CID 18514236
CID 70015545
CID 70015545
lithium;(2-chloro-6-methylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173245190
CID 70016889
CID 70016889
(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripropoxyphenyl)phosphanylmethanone
CID 18514442
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2-methyl-4-propan-2-yloxyphenyl)phosphanylmethanone;hydride
CID 173244583
(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
CID 18513888
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride
CID 173245452
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173245941
lithium;(2,6-dimethylphenyl)-[2,4,6-tri(butan-2-yloxy)phenyl]phosphanylmethanone;hydride
CID 173244432
CID 70014312
CID 70014312

Frequently Asked Questions

What is the IUPAC name of lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone?
The IUPAC name of lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone (CID 22460046) is lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone.
What is the SMILES notation for lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone?
The canonical SMILES for lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone is COC(C)Oc1cc(OC(C)OC)c(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OC(C)OC)c1.[Li+].
What is the InChIKey of lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone?
The InChIKey is IOAKRYAFZSTRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41O7P.Li/c1-16-12-21(28(6,7)8)13-17(2)25(16)27(29)36-26-23(34-19(4)31-10)14-22(33-18(3)30-9)15-24(26)35-20(5)32-11;/h12-15,18-20,36H,1-11H3;/q;+1.
What are the key properties of lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone?
lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone has a molecular weight of 527.54 g/mol, XLogP of 2.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (4-tert-butyl-2,6-dimethylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone is sourced from PubChem (CID 22460046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).