lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride

C27H40LiO9P — CID 173245941

IUPAClithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride
SMILESCCOC(C)Oc1cc(OC(C)OCC)c(PC(=O)c2c(OC)cccc2OC)c(OC(C)OCC)c1.[H-].[Li+]
InChIInChI=1S/C27H39O9P.Li.H/c1-9-31-17(4)34-20-15-23(35-18(5)32-10-2)26(24(16-20)36-19(6)33-11-3)37-27(28)25-21(29-7)13-12-14-22(25)30-8;;/h12-19,37H,9-11H2,1-8H3;;/q;+1;-1
InChIKeyIMTVTNOTUQOAEB-UHFFFAOYSA-N
MW546.52 g/mol
LogP2.25
Rot. Bonds17

About lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride

lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride (PubChem CID 173245941) has the molecular formula C27H40LiO9P and a molecular weight of 546.52 g/mol. Its IUPAC name is lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride.

Molecular Properties

Compound Namelithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride
PubChem CID173245941
Molecular FormulaC27H40LiO9P
Molecular Weight546.52 g/mol
Exact Mass546.26
IUPAC Namelithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride
SMILESCCOC(C)Oc1cc(OC(C)OCC)c(PC(=O)c2c(OC)cccc2OC)c(OC(C)OCC)c1.[H-].[Li+]
InChIInChI=1S/C27H39O9P.Li.H/c1-9-31-17(4)34-20-15-23(35-18(5)32-10-2)26(24(16-20)36-19(6)33-11-3)37-27(28)25-21(29-7)13-12-14-22(25)30-8;;/h12-19,37H,9-11H2,1-8H3;;/q;+1;-1
InChIKeyIMTVTNOTUQOAEB-UHFFFAOYSA-N
XLogP2.25
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

lithium;(2-chloro-6-methoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173243351
lithium;(2,6-dimethoxyphenyl)-[4-(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173244606
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tri(butan-2-yloxy)phenyl]phosphanylmethanone;hydride
CID 173245454
lithium [2,4-bis(1-ethoxyethoxy)phenyl]phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 18513827
(2,4,6-trimethoxyphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone
CID 18514236
(2-chloro-6-methoxyphenyl)-[2,4,6-tri(butan-2-yloxy)phenyl]phosphanylmethanone
CID 22460050
[4-(1-ethoxyethoxy)-2-methylphenyl]phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 70016913
lithium (2,6-dimethoxyphenyl)-(2,4,6-trimethoxyphenyl)phosphanylmethanone
CID 18514898
[2,4-bis(1-methoxyethoxy)phenyl]phosphanyl-(2,6-dimethoxyphenyl)methanone
CID 18514415
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(2-methylpropoxy)phenyl]phosphanylmethanone;hydride
CID 173245850
lithium;(2-chloro-6-methylphenyl)-[2,4,6-tris(1-methoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173245190
lithium;(2-chloro-6-methoxyphenyl)-(2,4,6-triethoxyphenyl)phosphanylmethanone;hydride
CID 173245877

Frequently Asked Questions

What is the IUPAC name of lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride?
The IUPAC name of lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride (CID 173245941) is lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride.
What is the SMILES notation for lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride?
The canonical SMILES for lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride is CCOC(C)Oc1cc(OC(C)OCC)c(PC(=O)c2c(OC)cccc2OC)c(OC(C)OCC)c1.[H-].[Li+].
What is the InChIKey of lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride?
The InChIKey is IMTVTNOTUQOAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O9P.Li.H/c1-9-31-17(4)34-20-15-23(35-18(5)32-10-2)26(24(16-20)36-19(6)33-11-3)37-27(28)25-21(29-7)13-12-14-22(25)30-8;;/h12-19,37H,9-11H2,1-8H3;;/q;+1;-1.
What are the key properties of lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride?
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride has a molecular weight of 546.52 g/mol, XLogP of 2.25, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride is sourced from PubChem (CID 173245941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).