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

C64H72Gd4N12O20 — CID 139179211

IUPACtetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate
SMILESCO.CO.CO.CO.C[O-].C[O-].C[O-].C[O-].[Gd+3].[Gd+3].[Gd+3].[Gd+3].[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=Cc1ccccc1[O-])c1cccc(CO)n1
InChIInChI=1S/4C14H13N3O3.4CH4O.4CH3O.4Gd/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/b2*15-8+;15-8-;;;;;;;;;;;;;
InChIKeyHLTVOWYOLROFOL-VORRASBQSA-F
MW1958.34 g/mol
LogP-6.51
Rot. Bonds16

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

tetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate (PubChem CID 139179211) has the molecular formula C64H72Gd4N12O20 and a molecular weight of 1958.34 g/mol. Its IUPAC name is tetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate.

Molecular Properties

Compound Nametetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate
PubChem CID139179211
Molecular FormulaC64H72Gd4N12O20
Molecular Weight1958.34 g/mol
Exact Mass1960.19
IUPAC Nametetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate
SMILESCO.CO.CO.CO.C[O-].C[O-].C[O-].C[O-].[Gd+3].[Gd+3].[Gd+3].[Gd+3].[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=Cc1ccccc1[O-])c1cccc(CO)n1
InChIInChI=1S/4C14H13N3O3.4CH4O.4CH3O.4Gd/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/b2*15-8+;15-8-;;;;;;;;;;;;;
InChIKeyHLTVOWYOLROFOL-VORRASBQSA-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 ≤ 5001958.34
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetrakis((NE,2Z)-N-[(2-hydroxyphenyl)methylidene]-6-pyridin-2-ylpyridine-2-carbohydrazonate);tetrakis(manganese(2+));bis(propan-1-ol);tetraperchlorate;dihydrate
CID 139045128
bis(acetonitrile);bis(manganese(2+));bis(manganese(3+));methanol;tetrakis((NE,2Z)-N-[(2-oxidophenyl)methylidene]-6-pyridin-2-ylpyridine-2-carbohydrazonate);diperchlorate
CID 139045140
Octakis(cobalt(2+));methanol;octakis(2-[1-(2-oxidoethyl)pyrazol-3-yl]phenolate)
CID 139140838
tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate;tetrakis(terbium(3+))
CID 139179208
tetrakis(dysprosium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate
CID 139179210
tetrakis(holmium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate
CID 139179212
tetraoxidanium;hexakis(gadolinium(3+));bis((NE,2Z)-6-(hydroxymethyl)-N-[(3-methoxy-2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;bis((NE,2Z)-N-[(3-methoxy-2-oxidophenyl)methylidene]-6-(oxidomethyl)pyridine-2-carbohydrazonate);tetrachloride;tetrahydroxide;octahydrate
CID 168338086
bis(dipyridin-2-ylmethanediolate);dysprosium(3+);tetrakis(2-[[(2R)-1-hydroxy-3-oxidopropan-2-yl]iminomethyl]phenolate);tetrakis(manganese(3+));dichloride;hydroxide
CID 168349945
Cobalt;6-[4-(29,32-dihydroxy-20-phenyl-30,33-diaza-31,34-diazanidaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaen-6-yl)phenyl]-20-phenyl-30,33-diaza-31,34-diazanidaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;6-[4-(30,33-dihydroxy-31,32,34-triaza-35-azanidaheptacyclo[24.3.1.12,5.17,10.111,15.116,20.121,25]pentatriaconta-1(30),2,4,6,8,10(34),11,13,15(33),16(32),17,19,21,23,25(31),26,28-heptadecaen-6-yl)phenyl]-31,32,34-triaza-35-azanidaheptacyclo[24.3.1.12,5.17,10.111,15.116,20.121,25]pentatriaconta-1(30),2,4,6,8,10(34),11,13,15(33),16(32),17,19,21,23,25(31),26,28-heptadecaene-30,33-diol
CID 160690896
Tetrakis(nickel(2+));2-[6-(3-phenylbenzene-2-id-1-yl)-2-pyridinyl]phenol;2-[3-(6-phenyl-2-pyridinyl)benzene-2-id-1-yl]phenol;bis(2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]phenol)
CID 162077827
tetrakis(N,2-dihydroxybenzenecarboximidic acid);bis(N-[di(piperidin-1-id-2-yl)methylidene]hydroxylamine);methanol;N-[piperidin-1-id-2-yl(pyridin-2-yl)methylidene]hydroxylamine;N-[2H-pyridin-1-id-6-yl(pyridin-2-yl)methylidene]hydroxylamine;zinc
CID 135462671

Frequently Asked Questions

What is the IUPAC name of tetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate?
The IUPAC name of tetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate (CID 139179211) is tetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate.
What is the SMILES notation for tetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate?
The canonical SMILES for tetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate is CO.CO.CO.CO.C[O-].C[O-].C[O-].C[O-].[Gd+3].[Gd+3].[Gd+3].[Gd+3].[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=Cc1ccccc1[O-])c1cccc(CO)n1.
What is the InChIKey of tetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate?
The InChIKey is HLTVOWYOLROFOL-VORRASBQSA-F. The full InChI is InChI=1S/4C14H13N3O3.4CH4O.4CH3O.4Gd/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/b2*15-8+;15-8-;;;;;;;;;;;;;.
What are the key properties of tetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate?
tetrakis(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate has a molecular weight of 1958.34 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(gadolinium(3+));tetrakis((NE,2Z)-6-(hydroxymethyl)-N-[(2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;methanolate is sourced from PubChem (CID 139179211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).