lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone

C31H48LiO4P — CID 173244414

IUPAClithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
SMILESCCCCCOc1cc(OCCCCC)c(PC(=O)c2c(C)cc(C)cc2C)c(OCCCCC)c1.[H-].[Li+]
InChIInChI=1S/C31H47O4P.Li.H/c1-7-10-13-16-33-26-21-27(34-17-14-11-8-2)30(28(22-26)35-18-15-12-9-3)36-31(32)29-24(5)19-23(4)20-25(29)6;;/h19-22,36H,7-18H2,1-6H3;;/q;+1;-1
InChIKeyXPUBVBYKFGOKQE-UHFFFAOYSA-N
MW522.64 g/mol
LogP5.58
Rot. Bonds18

About lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone

lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone (PubChem CID 173244414) has the molecular formula C31H48LiO4P and a molecular weight of 522.64 g/mol. Its IUPAC name is lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone.

Molecular Properties

Compound Namelithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
PubChem CID173244414
Molecular FormulaC31H48LiO4P
Molecular Weight522.64 g/mol
Exact Mass522.35
IUPAC Namelithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
SMILESCCCCCOc1cc(OCCCCC)c(PC(=O)c2c(C)cc(C)cc2C)c(OCCCCC)c1.[H-].[Li+]
InChIInChI=1S/C31H47O4P.Li.H/c1-7-10-13-16-33-26-21-27(34-17-14-11-8-2)30(28(22-26)35-18-15-12-9-3)36-31(32)29-24(5)19-23(4)20-25(29)6;;/h19-22,36H,7-18H2,1-6H3;;/q;+1;-1
InChIKeyXPUBVBYKFGOKQE-UHFFFAOYSA-N
XLogP5.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride
CID 173245452
(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
CID 18513888
lithium (2,4-dibutoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18513784
lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18514482
(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripropoxyphenyl)phosphanylmethanone
CID 18514442
lithium;(2,6-dimethylphenyl)-[2,4,6-tris(2-methoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173244643
(2,4,6-tributoxyphenyl)phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 18514095
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride
CID 173244584
CID 70016889
CID 70016889
lithium (2,3,4,6-tetramethylphenyl)-(2,4,6-triethoxyphenyl)phosphanylmethanone
CID 18514443
lithium;[2,6-bis(trifluoromethyl)phenyl]-(2,4,6-tripropoxyphenyl)phosphanylmethanone;hydride
CID 173243882
(2,6-dimethylphenyl)-(2,4,6-triethoxyphenyl)phosphanylmethanone
CID 18514742

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone?
The IUPAC name of lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone (CID 173244414) is lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone.
What is the SMILES notation for lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone?
The canonical SMILES for lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone is CCCCCOc1cc(OCCCCC)c(PC(=O)c2c(C)cc(C)cc2C)c(OCCCCC)c1.[H-].[Li+].
What is the InChIKey of lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone?
The InChIKey is XPUBVBYKFGOKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47O4P.Li.H/c1-7-10-13-16-33-26-21-27(34-17-14-11-8-2)30(28(22-26)35-18-15-12-9-3)36-31(32)29-24(5)19-23(4)20-25(29)6;;/h19-22,36H,7-18H2,1-6H3;;/q;+1;-1.
What are the key properties of lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone?
lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone has a molecular weight of 522.64 g/mol, XLogP of 5.58, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone is sourced from PubChem (CID 173244414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).