tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate

C76H76Cu4N8O18 — CID 139074347

IUPACtetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate
SMILESCc1ccnc2ccccc12.Cc1ccnc2ccccc12.Cc1ccnc2ccccc12.Cc1ccnc2ccccc12.O.O.O.O.O.O.O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C10H9N.4C9H9NO3.4Cu.6H2O/c4*1-8-6-7-11-10-5-3-2-4-9(8)10;4*11-8-4-2-1-3-7(8)5-10-6-9(12)13;;;;;;;;;;/h4*2-7H,1H3;4*1-5,11H,6H2,(H,12,13);;;;;6*1H2/q;;;;;;;;4*+2;;;;;;/p-8/b;;;;4*10-5+;;;;;;;;;;
InChIKeyUBGZGCZPBZSWRM-VMAUIVLTSA-F
MW1643.67 g/mol
LogP0.93
Rot. Bonds12

About tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate

tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate (PubChem CID 139074347) has the molecular formula C76H76Cu4N8O18 and a molecular weight of 1643.67 g/mol. Its IUPAC name is tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate.

Molecular Properties

Compound Nametetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate
PubChem CID139074347
Molecular FormulaC76H76Cu4N8O18
Molecular Weight1643.67 g/mol
Exact Mass1640.25
IUPAC Nametetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate
SMILESCc1ccnc2ccccc12.Cc1ccnc2ccccc12.Cc1ccnc2ccccc12.Cc1ccnc2ccccc12.O.O.O.O.O.O.O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C10H9N.4C9H9NO3.4Cu.6H2O/c4*1-8-6-7-11-10-5-3-2-4-9(8)10;4*11-8-4-2-1-3-7(8)5-10-6-9(12)13;;;;;;;;;;/h4*2-7H,1H3;4*1-5,11H,6H2,(H,12,13);;;;;6*1H2/q;;;;;;;;4*+2;;;;;;/p-8/b;;;;4*10-5+;;;;;;;;;;
InChIKeyUBGZGCZPBZSWRM-VMAUIVLTSA-F
XLogP0.93
TPSA542.76 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001643.67
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Tetrakis(quinolin-8-olate);zirconium(4+)
CID 139195714
(4-Ethylpyridine)(N-salicylideneglycinato)copper(II) Tetramer
CID 139055536
Methoxyoxobis(quinolin-8-olato-kappa^2^N,O)vanadium(V)
CID 139071859
Tetrakis(quinolin-8-olato-kappa^2^N,O)hafnium(IV) toluene disolvate
CID 139077805
Tetrakis(8-quinolinolato-kappa^2^N,O)hafnium(IV) dimethylformamide solvate monohydrate
CID 139078843
(mu-4,4'-bipyridine-N,N')bis(N,N'-ethylene-bis(salicylaldiminato))dizinc(II) methanol solvate
CID 139206902
Bis[(7-methylquinolin-8-yl)oxy]alumanyloxy-bis[(7-methylquinolin-8-yl)oxy]alumane
CID 20678135
Bis[(2-methylquinolin-8-yl)oxy]-[4-[(2-methylquinolin-8-yl)oxy-quinolin-8-yloxyalumanyl]oxyphenoxy]alumane
CID 21363295
2-[3-tert-butyl-5-[4-tert-butyl-6-(2-hydroxyphenyl)-2-pyridinyl]benzene-6-id-1-yl]phenol;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);2-[3-[6-(2-hydroxyphenyl)-2-pyridinyl]benzene-2-id-1-yl]phenol;bis(iridium);bis(palladium)
CID 157069730
4-Hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane
CID 157103354
CID 157387234
CID 157387234
CID 157461354
CID 157461354

Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate?
The IUPAC name of tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate (CID 139074347) is tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate.
What is the SMILES notation for tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate?
The canonical SMILES for tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate is Cc1ccnc2ccccc12.Cc1ccnc2ccccc12.Cc1ccnc2ccccc12.Cc1ccnc2ccccc12.O.O.O.O.O.O.O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate?
The InChIKey is UBGZGCZPBZSWRM-VMAUIVLTSA-F. The full InChI is InChI=1S/4C10H9N.4C9H9NO3.4Cu.6H2O/c4*1-8-6-7-11-10-5-3-2-4-9(8)10;4*11-8-4-2-1-3-7(8)5-10-6-9(12)13;;;;;;;;;;/h4*2-7H,1H3;4*1-5,11H,6H2,(H,12,13);;;;;6*1H2/q;;;;;;;;4*+2;;;;;;/p-8/b;;;;4*10-5+;;;;;;;;;;.
What are the key properties of tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate?
tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate has a molecular weight of 1643.67 g/mol, XLogP of 0.93, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(4-methylquinoline);tetrakis(2-[(2-oxidophenyl)methylideneamino]acetate);hexahydrate is sourced from PubChem (CID 139074347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).