octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide

C96H84N8O36Tb4 — CID 139157317

IUPACoctakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide
SMILESO=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].[OH-].[OH-].[OH-].[OH-].[Tb+3].[Tb+3].[Tb+3].[Tb+3]
InChIInChI=1S/8C12H11NO4.4H2O.4Tb/c8*14-11-7-3-5-9(11)12(15)8-4-1-2-6-10(8)13(16)17;;;;;;;;/h8*1-2,4,6,15H,3,5,7H2;4*1H2;;;;/q;;;;;;;;;;;;4*+3/p-12/b12-9+;7*12-9-;;;;;;;;
InChIKeyAXMCBQVYAXZMNS-YJZFDROLSA-B
MW2561.45 g/mol
LogP10.65
Rot. Bonds16

About octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide

octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide (PubChem CID 139157317) has the molecular formula C96H84N8O36Tb4 and a molecular weight of 2561.45 g/mol. Its IUPAC name is octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide.

Molecular Properties

Compound Nameoctakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide
PubChem CID139157317
Molecular FormulaC96H84N8O36Tb4
Molecular Weight2561.45 g/mol
Exact Mass2560.20
IUPAC Nameoctakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide
SMILESO=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].[OH-].[OH-].[OH-].[OH-].[Tb+3].[Tb+3].[Tb+3].[Tb+3]
InChIInChI=1S/8C12H11NO4.4H2O.4Tb/c8*14-11-7-3-5-9(11)12(15)8-4-1-2-6-10(8)13(16)17;;;;;;;;/h8*1-2,4,6,15H,3,5,7H2;4*1H2;;;;/q;;;;;;;;;;;;4*+3/p-12/b12-9+;7*12-9-;;;;;;;;
InChIKeyAXMCBQVYAXZMNS-YJZFDROLSA-B
XLogP10.65
TPSA786.16 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds16
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002561.45
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitrobenzoyl)piperidine-2,6-dione
CID 11108124
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
(3-oxocyclohexen-1-yl) 2-nitrobenzoate
CID 11021637
benzene;2-nitrobenzoic acid
CID 19891435
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
2-nitro-N-piperidin-1-ylbenzamide
CID 17163930
sodium;hydride;2-nitrobenzoic acid
CID 173210089
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
cyclohexyl-(2-nitrophenyl)methanone
CID 82116139
5-(2-nitrobenzoyl)-7,8-dihydro-6H-pyrido[3,2-b]indol-9-one
CID 117071566
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
1-nitro-2-[1-[1-(2-nitrophenyl)ethenoxy]ethenyl]benzene
CID 22352871

Frequently Asked Questions

What is the IUPAC name of octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide?
The IUPAC name of octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide (CID 139157317) is octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide.
What is the SMILES notation for octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide?
The canonical SMILES for octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide is O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].O=C1CCC/C1=C(/[O-])c1ccccc1[N+](=O)[O-].[OH-].[OH-].[OH-].[OH-].[Tb+3].[Tb+3].[Tb+3].[Tb+3].
What is the InChIKey of octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide?
The InChIKey is AXMCBQVYAXZMNS-YJZFDROLSA-B. The full InChI is InChI=1S/8C12H11NO4.4H2O.4Tb/c8*14-11-7-3-5-9(11)12(15)8-4-1-2-6-10(8)13(16)17;;;;;;;;/h8*1-2,4,6,15H,3,5,7H2;4*1H2;;;;/q;;;;;;;;;;;;4*+3/p-12/b12-9+;7*12-9-;;;;;;;;.
What are the key properties of octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide?
octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide has a molecular weight of 2561.45 g/mol, XLogP of 10.65, 16 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for octakis((Z)-(2-nitrophenyl)-(2-oxocyclopentylidene)methanolate);tetrakis(terbium(3+));tetrahydroxide is sourced from PubChem (CID 139157317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).