lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide

C18H31LiO6P2 — CID 15888833

IUPAClithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide
SMILESCCOP(=O)(OCC)c1[c-]c(P(=O)(OCC)OCC)cc(C(C)(C)C)c1.[Li+]
InChIInChI=1S/C18H31O6P2.Li/c1-8-21-25(19,22-9-2)16-12-15(18(5,6)7)13-17(14-16)26(20,23-10-3)24-11-4;/h12-13H,8-11H2,1-7H3;/q-1;+1
InChIKeyGICROIQCVOMUMD-UHFFFAOYSA-N
MW412.33 g/mol
LogP1.57
Rot. Bonds10

About lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide

lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide (PubChem CID 15888833) has the molecular formula C18H31LiO6P2 and a molecular weight of 412.33 g/mol. Its IUPAC name is lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide.

Molecular Properties

Compound Namelithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide
PubChem CID15888833
Molecular FormulaC18H31LiO6P2
Molecular Weight412.33 g/mol
Exact Mass412.18
IUPAC Namelithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide
SMILESCCOP(=O)(OCC)c1[c-]c(P(=O)(OCC)OCC)cc(C(C)(C)C)c1.[Li+]
InChIInChI=1S/C18H31O6P2.Li/c1-8-21-25(19,22-9-2)16-12-15(18(5,6)7)13-17(14-16)26(20,23-10-3)24-11-4;/h12-13H,8-11H2,1-7H3;/q-1;+1
InChIKeyGICROIQCVOMUMD-UHFFFAOYSA-N
XLogP1.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1,4-Bis(dimeth-oxyphosphorylmethyl)benzyl] phosphonic acid dimethyl ester
CID 129822472
[1,2,4,5-Tetra(diethoxyphosphorylmethyl)benzyl]phosphonic acid diethyl ester
CID 129826404
5-Diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene
CID 141154925
2,5-Bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene
CID 153404357
Lithium 1-tert-butyl-3,5-bis[di(propan-2-yloxy)phosphoryl]benzene-4-ide
CID 12159382
1,2-Bis(diethoxyphosphoryl)-4-methylcyclohexa-1,4-diene
CID 24881845
1,2-Bis(diethoxyphosphoryl)-3,4-dimethylcyclohexa-1,4-diene
CID 101859605
5-[Bis(diethoxyphosphoryl)methylidene]cyclohexa-1,3-diene
CID 135829326

Frequently Asked Questions

What is the IUPAC name of lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide?
The IUPAC name of lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide (CID 15888833) is lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide.
What is the SMILES notation for lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide?
The canonical SMILES for lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide is CCOP(=O)(OCC)c1[c-]c(P(=O)(OCC)OCC)cc(C(C)(C)C)c1.[Li+].
What is the InChIKey of lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide?
The InChIKey is GICROIQCVOMUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O6P2.Li/c1-8-21-25(19,22-9-2)16-12-15(18(5,6)7)13-17(14-16)26(20,23-10-3)24-11-4;/h12-13H,8-11H2,1-7H3;/q-1;+1.
What are the key properties of lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide?
lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide has a molecular weight of 412.33 g/mol, XLogP of 1.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide is sourced from PubChem (CID 15888833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).