bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+))

C100H108Fe2N16O10U2 — CID 139052353

IUPACbis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+))
SMILESCCCCCC.[Fe+3].[Fe+3].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1/C=N/CCN(CC/N=C/c1ccccc1[O-])CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCN(CC/N=C/c1ccccc1[O-])CC/N=C/c1ccccc1[O-].[U+4].[U+4].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C27H30N4O3.C6H14.8C5H5N.2Fe.4O.2U/c2*32-25-10-4-1-7-22(25)19-28-13-16-31(17-14-29-20-23-8-2-5-11-26(23)33)18-15-30-21-24-9-3-6-12-27(24)34;1-3-5-6-4-2;8*1-2-4-6-5-3-1;;;;;;;;/h2*1-12,19-21,32-34H,13-18H2;3-6H2,1-2H3;8*1-5H;;;;;;;;/q;;;;;;;;;;;2*+3;4*-2;2*+4/p-6/b2*28-19+,29-20+,30-21+;;;;;;;;;;;;;;;;;
InChIKeyBUXWFMOQCCILDA-POLURDGSSA-H
MW2281.81 g/mol
LogP14.49
Rot. Bonds27

About bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+))

bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+)) (PubChem CID 139052353) has the molecular formula C100H108Fe2N16O10U2 and a molecular weight of 2281.81 g/mol. Its IUPAC name is bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+)).

Molecular Properties

Compound Namebis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+))
PubChem CID139052353
Molecular FormulaC100H108Fe2N16O10U2
Molecular Weight2281.81 g/mol
Exact Mass2280.81
IUPAC Namebis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+))
SMILESCCCCCC.[Fe+3].[Fe+3].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1/C=N/CCN(CC/N=C/c1ccccc1[O-])CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCN(CC/N=C/c1ccccc1[O-])CC/N=C/c1ccccc1[O-].[U+4].[U+4].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C27H30N4O3.C6H14.8C5H5N.2Fe.4O.2U/c2*32-25-10-4-1-7-22(25)19-28-13-16-31(17-14-29-20-23-8-2-5-11-26(23)33)18-15-30-21-24-9-3-6-12-27(24)34;1-3-5-6-4-2;8*1-2-4-6-5-3-1;;;;;;;;/h2*1-12,19-21,32-34H,13-18H2;3-6H2,1-2H3;8*1-5H;;;;;;;;/q;;;;;;;;;;;2*+3;4*-2;2*+4/p-6/b2*28-19+,29-20+,30-21+;;;;;;;;;;;;;;;;;
InChIKeyBUXWFMOQCCILDA-POLURDGSSA-H
XLogP14.49
TPSA436.12 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002281.81
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);iron(3+);tetrakis(oxygen(2-));bis(pyridine);uranium
CID 139052350
Bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);tris(iron(3+));tetrakis(oxygen(2-));nonakis(pyridine);bis(uranium(4+));diiodide
CID 139052352
Bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);iron(3+);bis(oxygen(2-));tris(pyridine);bis(uranium(4+));iodide
CID 139052354
(4-Ethylpyridine)(N-salicylideneglycinato)copper(II) Tetramer
CID 139055536
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 139057719
Dicopper;bis(2-[6-[[benzyl-[(6-phenyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]phenolate);diperchlorate
CID 139117844
Benzene;tetrakis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);tetrakis(1-oxidopyridin-1-ium);tetrakis(oxygen(2-));uranium
CID 139123341
Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
CID 139125139
Bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);molybdenum;tris(oxygen(2-));bis(tetraphenylboranuide)
CID 139148858
tetracopper;bis(2-[[(3R)-4-[benzyl-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]amino]-3-oxidobutyl]iminomethyl]phenolate);diacetate;dihexafluorophosphate
CID 139154311
2-[[2-[(1R,2R)-1,2-bis(2-oxidophenyl)-2-[2-[(2-oxidophenyl)methylideneamino]phenyl]azanidylethyl]azanidylphenyl]iminomethyl]phenolate;cobalt(3+);pentakis(pyridine);uranium(3+)
CID 139171050
2-[[2-[(1R,2R)-1,2-bis(2-oxidophenyl)-2-[2-[(2-oxidophenyl)methylideneamino]phenyl]azanidylethyl]azanidylphenyl]iminomethyl]phenolate;nonakis(pyridine);bis(uranium(4+));diiodide
CID 139171053

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+))?
The IUPAC name of bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+)) (CID 139052353) is bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+)).
What is the SMILES notation for bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+))?
The canonical SMILES for bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+)) is CCCCCC.[Fe+3].[Fe+3].[O-2].[O-2].[O-2].[O-2].[O-]c1ccccc1/C=N/CCN(CC/N=C/c1ccccc1[O-])CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCN(CC/N=C/c1ccccc1[O-])CC/N=C/c1ccccc1[O-].[U+4].[U+4].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+))?
The InChIKey is BUXWFMOQCCILDA-POLURDGSSA-H. The full InChI is InChI=1S/2C27H30N4O3.C6H14.8C5H5N.2Fe.4O.2U/c2*32-25-10-4-1-7-22(25)19-28-13-16-31(17-14-29-20-23-8-2-5-11-26(23)33)18-15-30-21-24-9-3-6-12-27(24)34;1-3-5-6-4-2;8*1-2-4-6-5-3-1;;;;;;;;/h2*1-12,19-21,32-34H,13-18H2;3-6H2,1-2H3;8*1-5H;;;;;;;;/q;;;;;;;;;;;2*+3;4*-2;2*+4/p-6/b2*28-19+,29-20+,30-21+;;;;;;;;;;;;;;;;;.
What are the key properties of bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+))?
bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+)) has a molecular weight of 2281.81 g/mol, XLogP of 14.49, 27 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);hexane;bis(iron(3+));tetrakis(oxygen(2-));octakis(pyridine);bis(uranium(4+)) is sourced from PubChem (CID 139052353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).