lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide

C44H52AlF4LiN4O8 — CID 16689382

IUPAClithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide
SMILESOC(CN[Al-](NCC(O)C1CCc2cc(F)ccc2O1)(NCC(O)C1CCc2cc(F)ccc2O1)NCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1.[Li+]
InChIInChI=1S/4C11H13FNO2.Al.Li/c4*12-8-2-4-10-7(5-8)1-3-11(15-10)9(14)6-13;;/h4*2,4-5,9,11,13-14H,1,3,6H2;;/q4*-1;+3;+1
InChIKeyDXWAACAOLSBIOV-UHFFFAOYSA-N
MW874.83 g/mol
LogP0.36
Rot. Bonds16

About lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide

lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide (PubChem CID 16689382) has the molecular formula C44H52AlF4LiN4O8 and a molecular weight of 874.83 g/mol. Its IUPAC name is lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide.

Molecular Properties

Compound Namelithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide
PubChem CID16689382
Molecular FormulaC44H52AlF4LiN4O8
Molecular Weight874.83 g/mol
Exact Mass874.37
IUPAC Namelithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide
SMILESOC(CN[Al-](NCC(O)C1CCc2cc(F)ccc2O1)(NCC(O)C1CCc2cc(F)ccc2O1)NCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1.[Li+]
InChIInChI=1S/4C11H13FNO2.Al.Li/c4*12-8-2-4-10-7(5-8)1-3-11(15-10)9(14)6-13;;/h4*2,4-5,9,11,13-14H,1,3,6H2;;/q4*-1;+3;+1
InChIKeyDXWAACAOLSBIOV-UHFFFAOYSA-N
XLogP0.36
TPSA165.96 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.83
LogP ≤ 50.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol
CID 14577197
1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[(2S)-2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol
CID 46782461
(1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;hydrochloride
CID 11626384
bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);sulfane
CID 169428735
bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide
CID 159463823
2-[[2-(3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
CID 58409721
1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol;oxalic acid
CID 54759293
(1R)-2-(benzylamino)-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
CID 67337423
1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)butan-1-ol
CID 161067218
2-amino-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;molecular hydrogen
CID 145188563
(1S)-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-nitrosoethyl]amino]ethanol
CID 143613101
(2R,4R)-6-fluoro-2-[(1R)-2-[[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-chromen-4-ol
CID 124786283

Frequently Asked Questions

What is the IUPAC name of lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide?
The IUPAC name of lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide (CID 16689382) is lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide.
What is the SMILES notation for lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide?
The canonical SMILES for lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide is OC(CN[Al-](NCC(O)C1CCc2cc(F)ccc2O1)(NCC(O)C1CCc2cc(F)ccc2O1)NCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1.[Li+].
What is the InChIKey of lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide?
The InChIKey is DXWAACAOLSBIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H13FNO2.Al.Li/c4*12-8-2-4-10-7(5-8)1-3-11(15-10)9(14)6-13;;/h4*2,4-5,9,11,13-14H,1,3,6H2;;/q4*-1;+3;+1.
What are the key properties of lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide?
lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide has a molecular weight of 874.83 g/mol, XLogP of 0.36, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tetrakis[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]alumanuide is sourced from PubChem (CID 16689382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).