tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane

C110H140Li4N4O5P4 — CID 139164534

IUPACtetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[C-](=P([N-]C12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1)P(=NC12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1.[C-](=P([N-]C12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1)P(=NC12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/2C45H50N2P2.5C4H8O.4Li/c2*1-5-13-40(14-6-1)48(41-15-7-2-8-16-41,46-44-27-34-21-35(28-44)23-36(22-34)29-44)33-49(42-17-9-3-10-18-42,43-19-11-4-12-20-43)47-45-30-37-24-38(31-45)26-39(25-37)32-45;5*1-2-4-5-3-1;;;;/h2*1-20,34-39H,21-32H2;5*1-4H2;;;;/q2*-2;;;;;;4*+1
InChIKeyNKUNAXOZEZLUPI-UHFFFAOYSA-N
MW1750.01 g/mol
LogP12.74
Rot. Bonds16

About tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane

tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane (PubChem CID 139164534) has the molecular formula C110H140Li4N4O5P4 and a molecular weight of 1750.01 g/mol. Its IUPAC name is tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane.

Molecular Properties

Compound Nametetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane
PubChem CID139164534
Molecular FormulaC110H140Li4N4O5P4
Molecular Weight1750.01 g/mol
Exact Mass1749.04
IUPAC Nametetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[C-](=P([N-]C12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1)P(=NC12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1.[C-](=P([N-]C12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1)P(=NC12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/2C45H50N2P2.5C4H8O.4Li/c2*1-5-13-40(14-6-1)48(41-15-7-2-8-16-41,46-44-27-34-21-35(28-44)23-36(22-34)29-44)33-49(42-17-9-3-10-18-42,43-19-11-4-12-20-43)47-45-30-37-24-38(31-45)26-39(25-37)32-45;5*1-2-4-5-3-1;;;;/h2*1-20,34-39H,21-32H2;5*1-4H2;;;;/q2*-2;;;;;;4*+1
InChIKeyNKUNAXOZEZLUPI-UHFFFAOYSA-N
XLogP12.74
TPSA99.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001750.01
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane?
The IUPAC name of tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane (CID 139164534) is tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane.
What is the SMILES notation for tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane?
The canonical SMILES for tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[C-](=P([N-]C12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1)P(=NC12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1.[C-](=P([N-]C12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1)P(=NC12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1.[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane?
The InChIKey is NKUNAXOZEZLUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H50N2P2.5C4H8O.4Li/c2*1-5-13-40(14-6-1)48(41-15-7-2-8-16-41,46-44-27-34-21-35(28-44)23-36(22-34)29-44)33-49(42-17-9-3-10-18-42,43-19-11-4-12-20-43)47-45-30-37-24-38(31-45)26-39(25-37)32-45;5*1-2-4-5-3-1;;;;/h2*1-20,34-39H,21-32H2;5*1-4H2;;;;/q2*-2;;;;;;4*+1.
What are the key properties of tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane?
tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane has a molecular weight of 1750.01 g/mol, XLogP of 12.74, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetralithium;bis(1-adamantyl-[[1-adamantylimino(diphenyl)-λ5-phosphanyl]methylidene-diphenyl-λ5-phosphanyl]azanide);oxolane is sourced from PubChem (CID 139164534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).