tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+))

C64H72N12O20Tb4 — CID 139179208

IUPACtetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+))
SMILESCO.CO.CO.CO.C[O-].C[O-].C[O-].C[O-].[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[Tb+3].[Tb+3].[Tb+3].[Tb+3]
InChIInChI=1S/4C14H13N3O3.4CH4O.4CH3O.4Tb/c4*18-9-11-5-3-6-12(16-11)14(20)17-15-8-10-4-1-2-7-13(10)19;8*1-2;;;;/h4*1-8,18-19H,9H2,(H,17,20);4*2H,1H3;4*1H3;;;;/q;;;;;;;;4*-1;4*+3/p-8/b4*15-8+;;;;;;;;;;;;
InChIKeyATMKDBZDWSMOIF-WEAZIHAKSA-F
MW1965.04 g/mol
LogP-6.51
Rot. Bonds16

About tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+))

tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+)) (PubChem CID 139179208) has the molecular formula C64H72N12O20Tb4 and a molecular weight of 1965.04 g/mol. Its IUPAC name is tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+)).

Molecular Properties

Compound Nametetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+))
PubChem CID139179208
Molecular FormulaC64H72N12O20Tb4
Molecular Weight1965.04 g/mol
Exact Mass1964.20
IUPAC Nametetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+))
SMILESCO.CO.CO.CO.C[O-].C[O-].C[O-].C[O-].[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[Tb+3].[Tb+3].[Tb+3].[Tb+3]
InChIInChI=1S/4C14H13N3O3.4CH4O.4CH3O.4Tb/c4*18-9-11-5-3-6-12(16-11)14(20)17-15-8-10-4-1-2-7-13(10)19;8*1-2;;;;/h4*1-8,18-19H,9H2,(H,17,20);4*2H,1H3;4*1H3;;;;/q;;;;;;;;4*-1;4*+3/p-8/b4*15-8+;;;;;;;;;;;;
InChIKeyATMKDBZDWSMOIF-WEAZIHAKSA-F
XLogP-6.51
TPSA589.00 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001965.04
LogP ≤ 5-6.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+))?
The IUPAC name of tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+)) (CID 139179208) is tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+)).
What is the SMILES notation for tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+))?
The canonical SMILES for tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+)) is CO.CO.CO.CO.C[O-].C[O-].C[O-].C[O-].[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[O-]/C(=N\N=C\c1ccccc1[O-])c1cccc(CO)n1.[Tb+3].[Tb+3].[Tb+3].[Tb+3].
What is the InChIKey of tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+))?
The InChIKey is ATMKDBZDWSMOIF-WEAZIHAKSA-F. The full InChI is InChI=1S/4C14H13N3O3.4CH4O.4CH3O.4Tb/c4*18-9-11-5-3-6-12(16-11)14(20)17-15-8-10-4-1-2-7-13(10)19;8*1-2;;;;/h4*1-8,18-19H,9H2,(H,17,20);4*2H,1H3;4*1H3;;;;/q;;;;;;;;4*-1;4*+3/p-8/b4*15-8+;;;;;;;;;;;;.
What are the key properties of tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+))?
tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+)) has a molecular weight of 1965.04 g/mol, XLogP of -6.51, 16 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+)) is sourced from PubChem (CID 139179208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).