ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate

C47H47Ho2N5O14 — CID 139169383

IUPACethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate
SMILESCCO.CCO.COc1cccc(C/N=C/c2c([O-])ccc3ccccc23)c1[O-].COc1cccc(C/N=C\c2c([O-])ccc3ccccc23)c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ho+3].[Ho+3].c1ccncc1
InChIInChI=1S/2C19H17NO3.C5H5N.2C2H6O.2Ho.2NO3/c2*1-23-18-8-4-6-14(19(18)22)11-20-12-16-15-7-3-2-5-13(15)9-10-17(16)21;1-2-4-6-5-3-1;2*1-2-3;;;2*2-1(3)4/h2*2-10,12,21-22H,11H2,1H3;1-5H;2*3H,2H2,1H3;;;;/q;;;;;2*+3;2*-1/p-4/b20-12+;20-12-;;;;;;;
InChIKeyAURSXSZXGSIDHZ-VQSOVXJKSA-J
MW1235.77 g/mol
LogP5.83
Rot. Bonds8

About ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate

ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate (PubChem CID 139169383) has the molecular formula C47H47Ho2N5O14 and a molecular weight of 1235.77 g/mol. Its IUPAC name is ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate.

Molecular Properties

Compound Nameethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate
PubChem CID139169383
Molecular FormulaC47H47Ho2N5O14
Molecular Weight1235.77 g/mol
Exact Mass1235.17
IUPAC Nameethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate
SMILESCCO.CCO.COc1cccc(C/N=C/c2c([O-])ccc3ccccc23)c1[O-].COc1cccc(C/N=C\c2c([O-])ccc3ccccc23)c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ho+3].[Ho+3].c1ccncc1
InChIInChI=1S/2C19H17NO3.C5H5N.2C2H6O.2Ho.2NO3/c2*1-23-18-8-4-6-14(19(18)22)11-20-12-16-15-7-3-2-5-13(15)9-10-17(16)21;1-2-4-6-5-3-1;2*1-2-3;;;2*2-1(3)4/h2*2-10,12,21-22H,11H2,1H3;1-5H;2*3H,2H2,1H3;;;;/q;;;;;2*+3;2*-1/p-4/b20-12+;20-12-;;;;;;;
InChIKeyAURSXSZXGSIDHZ-VQSOVXJKSA-J
XLogP5.83
TPSA321.17 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.77
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate?
The IUPAC name of ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate (CID 139169383) is ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate.
What is the SMILES notation for ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate?
The canonical SMILES for ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate is CCO.CCO.COc1cccc(C/N=C/c2c([O-])ccc3ccccc23)c1[O-].COc1cccc(C/N=C\c2c([O-])ccc3ccccc23)c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ho+3].[Ho+3].c1ccncc1.
What is the InChIKey of ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate?
The InChIKey is AURSXSZXGSIDHZ-VQSOVXJKSA-J. The full InChI is InChI=1S/2C19H17NO3.C5H5N.2C2H6O.2Ho.2NO3/c2*1-23-18-8-4-6-14(19(18)22)11-20-12-16-15-7-3-2-5-13(15)9-10-17(16)21;1-2-4-6-5-3-1;2*1-2-3;;;2*2-1(3)4/h2*2-10,12,21-22H,11H2,1H3;1-5H;2*3H,2H2,1H3;;;;/q;;;;;2*+3;2*-1/p-4/b20-12+;20-12-;;;;;;;.
What are the key properties of ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate?
ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate has a molecular weight of 1235.77 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(holmium(3+));bis(1-[(3-methoxy-2-oxidophenyl)methyliminomethyl]naphthalen-2-olate);pyridine;dinitrate is sourced from PubChem (CID 139169383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).