lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride

C37H60LiO4P — CID 173245452

IUPAClithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride
SMILESCCCCCCOc1cc(OCCCCCC)c(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OCCCCCC)c1.[H-].[Li+]
InChIInChI=1S/C37H59O4P.Li.H/c1-9-12-15-18-21-39-31-26-32(40-22-19-16-13-10-2)35(33(27-31)41-23-20-17-14-11-3)42-36(38)34-28(4)24-30(25-29(34)5)37(6,7)8;;/h24-27,42H,9-23H2,1-8H3;;/q;+1;-1
InChIKeyAXLUFRKDXUBCSC-UHFFFAOYSA-N
MW606.80 g/mol
LogP7.74
Rot. Bonds21

About lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride

lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride (PubChem CID 173245452) has the molecular formula C37H60LiO4P and a molecular weight of 606.80 g/mol. Its IUPAC name is lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride.

Molecular Properties

Compound Namelithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride
PubChem CID173245452
Molecular FormulaC37H60LiO4P
Molecular Weight606.80 g/mol
Exact Mass606.44
IUPAC Namelithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride
SMILESCCCCCCOc1cc(OCCCCCC)c(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OCCCCCC)c1.[H-].[Li+]
InChIInChI=1S/C37H59O4P.Li.H/c1-9-12-15-18-21-39-31-26-32(40-22-19-16-13-10-2)35(33(27-31)41-23-20-17-14-11-3)42-36(38)34-28(4)24-30(25-29(34)5)37(6,7)8;;/h24-27,42H,9-23H2,1-8H3;;/q;+1;-1
InChIKeyAXLUFRKDXUBCSC-UHFFFAOYSA-N
XLogP7.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 57.74
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

(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
CID 18513888
lithium;hydride;(2,4,6-trimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
CID 173244414
(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripropoxyphenyl)phosphanylmethanone
CID 18514442
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride
CID 173244584
CID 70016889
CID 70016889
lithium;(2,6-dimethylphenyl)-[2,4,6-tris(2-methoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173244643
CID 70014164
CID 70014164
(2,4,6-tributoxyphenyl)phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 18514095
lithium (2,4-dibutoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18513784
lithium;[2,6-bis(trifluoromethyl)phenyl]-(2,4,6-tripropoxyphenyl)phosphanylmethanone;hydride
CID 173243882
lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18514482
[2,4-bis(2-methoxyethoxy)phenyl]phosphanyl-(4-tert-butyl-2,6-dimethylphenyl)methanone
CID 70015718

Frequently Asked Questions

What is the IUPAC name of lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride?
The IUPAC name of lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride (CID 173245452) is lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride.
What is the SMILES notation for lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride?
The canonical SMILES for lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride is CCCCCCOc1cc(OCCCCCC)c(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OCCCCCC)c1.[H-].[Li+].
What is the InChIKey of lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride?
The InChIKey is AXLUFRKDXUBCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59O4P.Li.H/c1-9-12-15-18-21-39-31-26-32(40-22-19-16-13-10-2)35(33(27-31)41-23-20-17-14-11-3)42-36(38)34-28(4)24-30(25-29(34)5)37(6,7)8;;/h24-27,42H,9-23H2,1-8H3;;/q;+1;-1.
What are the key properties of lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride?
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride has a molecular weight of 606.80 g/mol, XLogP of 7.74, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride is sourced from PubChem (CID 173245452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).