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

C25H36LiO2P — CID 173244584

IUPAClithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride
SMILESCCCCCCOc1ccc(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)cc1.[H-].[Li+]
InChIInChI=1S/C25H35O2P.Li.H/c1-7-8-9-10-15-27-21-11-13-22(14-12-21)28-24(26)23-18(2)16-20(17-19(23)3)25(4,5)6;;/h11-14,16-17,28H,7-10,15H2,1-6H3;;/q;+1;-1
InChIKeyKANVFRNDVOOKAV-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.82
Rot. Bonds9

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

lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride (PubChem CID 173244584) has the molecular formula C25H36LiO2P and a molecular weight of 406.48 g/mol. Its IUPAC name is lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride.

Molecular Properties

Compound Namelithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride
PubChem CID173244584
Molecular FormulaC25H36LiO2P
Molecular Weight406.48 g/mol
Exact Mass406.26
IUPAC Namelithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride
SMILESCCCCCCOc1ccc(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)cc1.[H-].[Li+]
InChIInChI=1S/C25H35O2P.Li.H/c1-7-8-9-10-15-27-21-11-13-22(14-12-21)28-24(26)23-18(2)16-20(17-19(23)3)25(4,5)6;;/h11-14,16-17,28H,7-10,15H2,1-6H3;;/q;+1;-1
InChIKeyKANVFRNDVOOKAV-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18514482
lithium (4-hexoxyphenyl)phosphanyl-(2,3,4,6-tetramethylphenyl)methanone
CID 18514332
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-trihexoxyphenyl)phosphanylmethanone;hydride
CID 173245452
lithium;(4-butoxyphenyl)phosphanyl-(2,6-dimethylphenyl)methanone;hydride
CID 173245275
lithium;(4-butoxyphenyl)phosphanyl-(2,3,4,6-tetramethylphenyl)methanone;hydride
CID 173244822
CID 70014164
CID 70014164
lithium;(2-chloro-6-methylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride
CID 173245206
(4-tert-butyl-2,6-dimethylphenyl)-(2,4,6-tripentoxyphenyl)phosphanylmethanone
CID 18513888
lithium;(2,6-dichlorophenyl)-(4-pentoxyphenyl)phosphanylmethanone;hydride
CID 173244543
lithium;(4-butan-2-yloxyphenyl)phosphanyl-(4-tert-butyl-2,6-dimethylphenyl)methanone;hydride
CID 173244242
[2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone
CID 18513556
(2,6-dimethylphenyl)-(4-propoxyphenyl)phosphanylmethanone
CID 18513885

Frequently Asked Questions

What is the IUPAC name of lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride?
The IUPAC name of lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride (CID 173244584) is lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride.
What is the SMILES notation for lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride?
The canonical SMILES for lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride is CCCCCCOc1ccc(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)cc1.[H-].[Li+].
What is the InChIKey of lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride?
The InChIKey is KANVFRNDVOOKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35O2P.Li.H/c1-7-8-9-10-15-27-21-11-13-22(14-12-21)28-24(26)23-18(2)16-20(17-19(23)3)25(4,5)6;;/h11-14,16-17,28H,7-10,15H2,1-6H3;;/q;+1;-1.
What are the key properties of lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride?
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride has a molecular weight of 406.48 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride is sourced from PubChem (CID 173244584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).