lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate

C101H116F18LiN16O25P5Zn8 — CID 139151129

IUPAClithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate
SMILESCO.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Li+].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C25H30N4O4.CH4O.3F6P.Li.2H3O4P.8Zn/c4*1-19-12-20(14-28(10-11-30)16-22-6-2-4-8-26-22)25(33)21(13-19)15-29(18-24(31)32)17-23-7-3-5-9-27-23;1-2;3*1-7(2,3,4,5)6;;2*1-5(2,3)4;;;;;;;;/h4*2-9,12-13,30,33H,10-11,14-18H2,1H3,(H,31,32);2H,1H3;;;;;2*(H3,1,2,3,4);;;;;;;;/q;;;;;3*-1;+1;;;8*+2/p-14
InChIKeyLWRUXRBAHUURFM-UHFFFAOYSA-A
MW2981.02 g/mol
LogP3.51
Rot. Bonds48

About lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate

lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate (PubChem CID 139151129) has the molecular formula C101H116F18LiN16O25P5Zn8 and a molecular weight of 2981.02 g/mol. Its IUPAC name is lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate.

Molecular Properties

Compound Namelithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate
PubChem CID139151129
Molecular FormulaC101H116F18LiN16O25P5Zn8
Molecular Weight2981.02 g/mol
Exact Mass2968.12
IUPAC Namelithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate
SMILESCO.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Li+].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C25H30N4O4.CH4O.3F6P.Li.2H3O4P.8Zn/c4*1-19-12-20(14-28(10-11-30)16-22-6-2-4-8-26-22)25(33)21(13-19)15-29(18-24(31)32)17-23-7-3-5-9-27-23;1-2;3*1-7(2,3,4,5)6;;2*1-5(2,3)4;;;;;;;;/h4*2-9,12-13,30,33H,10-11,14-18H2,1H3,(H,31,32);2H,1H3;;;;;2*(H3,1,2,3,4);;;;;;;;/q;;;;;3*-1;+1;;;8*+2/p-14
InChIKeyLWRUXRBAHUURFM-UHFFFAOYSA-A
XLogP3.51
TPSA655.45 Ų
H-Bond Donors5
H-Bond Acceptors41
Rotatable Bonds48
Heavy Atoms174
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002981.02
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate with MolForge

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Related Compounds

Tetrakis[6-methyl-2-({[(pyridin-2-yl)methyl]imino}methyl)phenolato-1:2kappa^8^N,N',O:O;3:2kappa^8^N,N',O:O]trizinc(II) hexafluoridophosphate methanol monosolvate
CID 139062125
(mu-Acetato-kappa^2^O:O')[mu-2,6-bis({bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}methyl)-4-methylphenolato-kappa^2^O:O](methanol-kappaO)dizinc bis(perchlorate)
CID 139086488
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate
CID 139138847
Dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
CID 139142105
tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate
CID 139154311
tetracopper;2-[[(3S)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;2-[[(3R)-5-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidopentyl]iminomethyl]phenolate;ethanol;diacetate;dihexafluorophosphate
CID 139154313
Tetrakis(mu(3)-Acetato-O,O,O')-bis(mu(2)-acetato-O,O)-bis(mu(2)-(eta-propyliminomethyl)-4-methyl-6-((bis(pyridin-2-ylmethyl)amino)phenolato)-bis(methanol)-tetra-nickel(ii)-sodium perchlorate
CID 168308399
Dicopper;bis(iron(4+));methanol;bis(2-[[5-methyl-2-oxido-3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);oxygen(2-);diacetate;dihexafluorophosphate
CID 168337588
Cobalt(3+);iron(3+);methanol;2-[[5-methyl-2-oxido-3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetate;diacetate;hexafluorophosphate
CID 168337589
Iron(4+);methanol;2-[[5-methyl-2-oxido-3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetate;nickel(3+);diacetate;hexafluorophosphate
CID 168337590
Dioxidanium;tetrazinc;bis(4-bromo-2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate);bis(fluoro-dioxido-oxo-lambda5-phosphane);dihexafluorophosphate
CID 168347724
2,6-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;ZINC
CID 58856884

Frequently Asked Questions

What is the IUPAC name of lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate?
The IUPAC name of lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate (CID 139151129) is lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate.
What is the SMILES notation for lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate?
The canonical SMILES for lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate is CO.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.Cc1cc(CN(CCO)Cc2ccccn2)c([O-])c(CN(CC(=O)[O-])Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Li+].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate?
The InChIKey is LWRUXRBAHUURFM-UHFFFAOYSA-A. The full InChI is InChI=1S/4C25H30N4O4.CH4O.3F6P.Li.2H3O4P.8Zn/c4*1-19-12-20(14-28(10-11-30)16-22-6-2-4-8-26-22)25(33)21(13-19)15-29(18-24(31)32)17-23-7-3-5-9-27-23;1-2;3*1-7(2,3,4,5)6;;2*1-5(2,3)4;;;;;;;;/h4*2-9,12-13,30,33H,10-11,14-18H2,1H3,(H,31,32);2H,1H3;;;;;2*(H3,1,2,3,4);;;;;;;;/q;;;;;3*-1;+1;;;8*+2/p-14.
What are the key properties of lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate?
lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate has a molecular weight of 2981.02 g/mol, XLogP of 3.51, 48 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;octazinc;tetrakis(2-[[3-[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-5-methyl-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]acetate);methanol;trihexafluorophosphate;diphosphate is sourced from PubChem (CID 139151129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).