tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide)

C50H48Cu4N8O8 — CID 139130221

IUPACtetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide)
SMILESCO.CO.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]c1ccccc1/C=N/CC([O-])C/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC([O-])C/N=C/c1ccccc1[O-].c1cnc2[n-]ccc2c1.c1cnc2[n-]ccc2c1
InChIInChI=1S/2C17H17N2O3.2C7H5N2.2CH4O.4Cu/c2*20-15(11-18-9-13-5-1-3-7-16(13)21)12-19-10-14-6-2-4-8-17(14)22;2*1-2-6-3-5-9-7(6)8-4-1;2*1-2;;;;/h2*1-10,15,21-22H,11-12H2;2*1-5H;2*2H,1H3;;;;/q4*-1;;;4*+2/p-4/b2*18-9+,19-10+;;;;;;;;
InChIKeyGJKGBQBOPMMSBL-QFQYZYDCSA-J
MW1143.17 g/mol
LogP1.79
Rot. Bonds12

About tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide)

tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide) (PubChem CID 139130221) has the molecular formula C50H48Cu4N8O8 and a molecular weight of 1143.17 g/mol. Its IUPAC name is tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide).

Molecular Properties

Compound Nametetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide)
PubChem CID139130221
Molecular FormulaC50H48Cu4N8O8
Molecular Weight1143.17 g/mol
Exact Mass1140.08
IUPAC Nametetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide)
SMILESCO.CO.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]c1ccccc1/C=N/CC([O-])C/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC([O-])C/N=C/c1ccccc1[O-].c1cnc2[n-]ccc2c1.c1cnc2[n-]ccc2c1
InChIInChI=1S/2C17H17N2O3.2C7H5N2.2CH4O.4Cu/c2*20-15(11-18-9-13-5-1-3-7-16(13)21)12-19-10-14-6-2-4-8-17(14)22;2*1-2-6-3-5-9-7(6)8-4-1;2*1-2;;;;/h2*1-10,15,21-22H,11-12H2;2*1-5H;2*2H,1H3;;;;/q4*-1;;;4*+2/p-4/b2*18-9+,19-10+;;;;;;;;
InChIKeyGJKGBQBOPMMSBL-QFQYZYDCSA-J
XLogP1.79
TPSA282.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.17
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Dicopper;2-fluoro-6-[[3-[(3-fluoro-2-oxidophenyl)methylideneamino]-2-oxidopropyl]iminomethyl]phenolate;pyrrolo[2,3-b]pyridin-1-ide
CID 139130220
Dicopper;bis(2-[[(1-methylimidazol-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 139166075
Dicopper;bis(acetonitrile);bis(2-[[(1-methylbenzimidazol-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 168350061
2-[6-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-2-pyridinyl]phenol;2-[6-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2-pyridinyl]phenol;nickel;bis(nickel(2+));2-[6-(6-phenyl-2-pyridinyl)-2-pyridinyl]phenol;2-[6-[3-(N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;2-[9-(N-pyridin-2-ylanilino)-6,10-dihydro-5H-benzo[h]quinolin-10-id-2-yl]phenol;2-[3-(6-pyridin-2-yl-2-pyridinyl)benzene-2-id-1-yl]phenol
CID 157331302
2-[6-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-2-pyridinyl]phenol;2-[6-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2-pyridinyl]phenol;nickel;bis(nickel(2+));2-[6-(6-phenyl-2-pyridinyl)-2-pyridinyl]phenol;2-[9-(N-pyridin-2-ylanilino)-6,10-dihydro-5H-benzo[h]quinolin-10-id-2-yl]phenol;2-[3-(6-pyridin-2-yl-2-pyridinyl)benzene-2-id-1-yl]phenol
CID 158937525
2-[1-[5-[Diphenyl(pyridin-2-yl)methyl]pyrrol-1-id-2-yl]isoquinolin-3-yl]cyclohexan-1-ol;1,2-diphenyl-2-[3-[5-(2-pyridin-2-ylpropan-2-yl)pyrrol-1-id-2-yl]isoquinolin-1-yl]ethanol;1,2-diphenyl-2-[6-[5-(2-pyridin-2-ylpropan-2-yl)pyrrol-1-id-2-yl]-2-pyridinyl]ethanol;platinum;4-[6-[4-(9-pyridin-2-ylfluoren-9-yl)imidazol-3-id-2-yl]-2-pyridinyl]hexan-3-ol;2-[6-[3-(2-pyridin-2-ylpropan-2-yl)isoindol-2-id-1-yl]-2-pyridinyl]phenol
CID 160193079

Frequently Asked Questions

What is the IUPAC name of tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide)?
The IUPAC name of tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide) (CID 139130221) is tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide).
What is the SMILES notation for tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide)?
The canonical SMILES for tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide) is CO.CO.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]c1ccccc1/C=N/CC([O-])C/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC([O-])C/N=C/c1ccccc1[O-].c1cnc2[n-]ccc2c1.c1cnc2[n-]ccc2c1.
What is the InChIKey of tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide)?
The InChIKey is GJKGBQBOPMMSBL-QFQYZYDCSA-J. The full InChI is InChI=1S/2C17H17N2O3.2C7H5N2.2CH4O.4Cu/c2*20-15(11-18-9-13-5-1-3-7-16(13)21)12-19-10-14-6-2-4-8-17(14)22;2*1-2-6-3-5-9-7(6)8-4-1;2*1-2;;;;/h2*1-10,15,21-22H,11-12H2;2*1-5H;2*2H,1H3;;;;/q4*-1;;;4*+2/p-4/b2*18-9+,19-10+;;;;;;;;.
What are the key properties of tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide)?
tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide) has a molecular weight of 1143.17 g/mol, XLogP of 1.79, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;methanol;bis(2-[[2-oxido-3-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);bis(pyrrolo[2,3-b]pyridin-1-ide) is sourced from PubChem (CID 139130221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).