cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)

C36H32CoN8O12S2 — CID 170525033

IUPACcobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C18H16N4O6S.Co/c2*1-11-15(10-19-16-9-14(29(2,27)28)7-8-17(16)23)18(24)21(20-11)12-3-5-13(6-4-12)22(25)26;/h2*3-10,23-24H,1-2H3;/b2*19-10-;
InChIKeyDDTQLEDQACHONM-ZALDOVDQSA-N
MW891.76 g/mol
LogP5.31
Rot. Bonds10

About cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)

cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol) (PubChem CID 170525033) has the molecular formula C36H32CoN8O12S2 and a molecular weight of 891.76 g/mol. Its IUPAC name is cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol).

Molecular Properties

Compound Namecobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)
PubChem CID170525033
Molecular FormulaC36H32CoN8O12S2
Molecular Weight891.76 g/mol
Exact Mass891.09
IUPAC Namecobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C18H16N4O6S.Co/c2*1-11-15(10-19-16-9-14(29(2,27)28)7-8-17(16)23)18(24)21(20-11)12-3-5-13(6-4-12)22(25)26;/h2*3-10,23-24H,1-2H3;/b2*19-10-;
InChIKeyDDTQLEDQACHONM-ZALDOVDQSA-N
XLogP5.31
TPSA295.84 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.76
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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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Related Compounds

cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)
CID 170525122
bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium
CID 170524914
chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
CID 170524979
cobalt;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol
CID 170525146
cobalt;[4-hydroxy-3-[(5-hydroxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylideneamino]phenyl]methanesulfinate;4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol
CID 170524770
2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium
CID 170524765
cobalt;4-[(2-hydroxy-3,5-dinitrophenyl)iminomethyl]-3-nitro-1-phenylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-3-nitro-1-phenylpyrazol-5-ol
CID 170525154
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
azanium;bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-methylpyrazol-5-ol);chromium
CID 137314742
4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 170398315

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)?
The IUPAC name of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol) (CID 170525033) is cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol).
What is the SMILES notation for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)?
The canonical SMILES for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol) is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co].
What is the InChIKey of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)?
The InChIKey is DDTQLEDQACHONM-ZALDOVDQSA-N. The full InChI is InChI=1S/2C18H16N4O6S.Co/c2*1-11-15(10-19-16-9-14(29(2,27)28)7-8-17(16)23)18(24)21(20-11)12-3-5-13(6-4-12)22(25)26;/h2*3-10,23-24H,1-2H3;/b2*19-10-;.
What are the key properties of cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)?
cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol) has a molecular weight of 891.76 g/mol, XLogP of 5.31, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol) is sourced from PubChem (CID 170525033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).