lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride

C27H40LiO2P — CID 173244723

IUPAClithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride
SMILESCCCCC(CC)COc1cc(C)c(PC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1.[H-].[Li+]
InChIInChI=1S/C27H39O2P.Li.H/c1-8-10-11-21(9-2)18-29-24-16-19(3)25(20(4)17-24)30-26(28)22-12-14-23(15-13-22)27(5,6)7;;/h12-17,21,30H,8-11,18H2,1-7H3;;/q;+1;-1
InChIKeySSOBVEQDIWMBQD-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.46
Rot. Bonds10

About lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride

lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride (PubChem CID 173244723) has the molecular formula C27H40LiO2P and a molecular weight of 434.53 g/mol. Its IUPAC name is lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride.

Molecular Properties

Compound Namelithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride
PubChem CID173244723
Molecular FormulaC27H40LiO2P
Molecular Weight434.53 g/mol
Exact Mass434.29
IUPAC Namelithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride
SMILESCCCCC(CC)COc1cc(C)c(PC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1.[H-].[Li+]
InChIInChI=1S/C27H39O2P.Li.H/c1-8-10-11-21(9-2)18-29-24-16-19(3)25(20(4)17-24)30-26(28)22-12-14-23(15-13-22)27(5,6)7;;/h12-17,21,30H,8-11,18H2,1-7H3;;/q;+1;-1
InChIKeySSOBVEQDIWMBQD-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

lithium;(4-tert-butylphenyl)-(2,4,6-trimethylphenyl)phosphanylmethanone;hydride
CID 173245844
CID 174926465
CID 174926465
lithium;[2,4-bis(2-ethylhexoxy)phenyl]phosphanyl-(2,3,4,6-tetramethylphenyl)methanone;hydride
CID 173243207
lithium benzoyl-[4-(2-ethylhexoxy)-2-methylphenyl]phosphanide
CID 141016907
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
1-tert-butyl-4-(2-ethylhexoxymethyl)benzene
CID 134220783
lithium;[2,6-bis(trifluoromethyl)phenyl]-[4-(2-ethylhexoxy)phenyl]phosphanylmethanone;hydride
CID 173245898
4-(2-ethylhexoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277300
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
4-[4-(2-ethylhexoxy)-2-methylphenyl]but-3-yn-1-ol
CID 83137393
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247

Frequently Asked Questions

What is the IUPAC name of lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride?
The IUPAC name of lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride (CID 173244723) is lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride.
What is the SMILES notation for lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride?
The canonical SMILES for lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride is CCCCC(CC)COc1cc(C)c(PC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1.[H-].[Li+].
What is the InChIKey of lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride?
The InChIKey is SSOBVEQDIWMBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O2P.Li.H/c1-8-10-11-21(9-2)18-29-24-16-19(3)25(20(4)17-24)30-26(28)22-12-14-23(15-13-22)27(5,6)7;;/h12-17,21,30H,8-11,18H2,1-7H3;;/q;+1;-1.
What are the key properties of lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride?
lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride has a molecular weight of 434.53 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(4-tert-butylphenyl)-[4-(2-ethylhexoxy)-2,6-dimethylphenyl]phosphanylmethanone;hydride is sourced from PubChem (CID 173244723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).