hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate)

C186H144Cu6N24O18 — CID 139159251

IUPAChexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate)
SMILES[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O
InChIInChI=1S/6C31H26N4O3.6Cu/c6*36-28-19-11-10-18-25(28)30(37)33-32-26(20-22-12-4-1-5-13-22)29-27(21-23-14-6-2-7-15-23)34-35(31(29)38)24-16-8-3-9-17-24;;;;;;/h6*1-19,36,38H,20-21H2,(H,33,37);;;;;;/q;;;;;;6*+2/p-12/b6*32-26+;;;;;;
InChIKeyIOXJEFILYYTTRZ-WECPCWIJSA-B
MW3384.62 g/mol
LogP23.96
Rot. Bonds48

About hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate)

hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate) (PubChem CID 139159251) has the molecular formula C186H144Cu6N24O18 and a molecular weight of 3384.62 g/mol. Its IUPAC name is hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate).

Molecular Properties

Compound Namehexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate)
PubChem CID139159251
Molecular FormulaC186H144Cu6N24O18
Molecular Weight3384.62 g/mol
Exact Mass3378.69
IUPAC Namehexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate)
SMILES[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O
InChIInChI=1S/6C31H26N4O3.6Cu/c6*36-28-19-11-10-18-25(28)30(37)33-32-26(20-22-12-4-1-5-13-22)29-27(21-23-14-6-2-7-15-23)34-35(31(29)38)24-16-8-3-9-17-24;;;;;;/h6*1-19,36,38H,20-21H2,(H,33,37);;;;;;/q;;;;;;6*+2/p-12/b6*32-26+;;;;;;
InChIKeyIOXJEFILYYTTRZ-WECPCWIJSA-B
XLogP23.96
TPSA653.34 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds48
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003384.62
LogP ≤ 523.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

4-[[3,5-Bis[bis(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-phenylpyrazol-5-ol
CID 139229951
bis((NE,1Z)-2-hydroxy-N-[[3-methyl-1-(4-nitrophenyl)-5-oxidopyrazol-4-yl]-phenylmethylidene]benzenecarbohydrazonate);bis(manganese(3+));methanol;methanolate;dihydrate
CID 168349681
bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)
CID 172961227
2,2,4,4,6,6-Hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene
CID 132562543
4-[1,3-Bis(4-hydroxyphenyl)-4-propylpyrazol-5-yl]phenol
CID 168320156

Frequently Asked Questions

What is the IUPAC name of hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate)?
The IUPAC name of hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate) (CID 139159251) is hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate).
What is the SMILES notation for hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate)?
The canonical SMILES for hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate) is [Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.[O-]/C(=N\N=C(/Cc1ccccc1)c1c(Cc2ccccc2)nn(-c2ccccc2)c1[O-])c1ccccc1O.
What is the InChIKey of hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate)?
The InChIKey is IOXJEFILYYTTRZ-WECPCWIJSA-B. The full InChI is InChI=1S/6C31H26N4O3.6Cu/c6*36-28-19-11-10-18-25(28)30(37)33-32-26(20-22-12-4-1-5-13-22)29-27(21-23-14-6-2-7-15-23)34-35(31(29)38)24-16-8-3-9-17-24;;;;;;/h6*1-19,36,38H,20-21H2,(H,33,37);;;;;;/q;;;;;;6*+2/p-12/b6*32-26+;;;;;;.
What are the key properties of hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate)?
hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate) has a molecular weight of 3384.62 g/mol, XLogP of 23.96, 48 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for hexacopper;hexakis((NE,1Z)-N-[1-(3-benzyl-5-oxido-1-phenylpyrazol-4-yl)-2-phenylethylidene]-2-hydroxybenzenecarbohydrazonate) is sourced from PubChem (CID 139159251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).