bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium

C36H32Cl2CrN6O8S2 — CID 170524914

IUPACbis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium
SMILESCc1nn(-c2ccccc2Cl)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2ccccc2Cl)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Cr]
InChIInChI=1S/2C18H16ClN3O4S.Cr/c2*1-11-13(18(24)22(21-11)16-6-4-3-5-14(16)19)10-20-15-9-12(27(2,25)26)7-8-17(15)23;/h2*3-10,23-24H,1-2H3;/b2*20-10-;
InChIKeyINMNUPFCESGPAL-DBCPHBJFSA-N
MW863.72 g/mol
LogP6.80
Rot. Bonds8

About bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium

bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium (PubChem CID 170524914) has the molecular formula C36H32Cl2CrN6O8S2 and a molecular weight of 863.72 g/mol. Its IUPAC name is bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium.

Molecular Properties

Compound Namebis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium
PubChem CID170524914
Molecular FormulaC36H32Cl2CrN6O8S2
Molecular Weight863.72 g/mol
Exact Mass862.05
IUPAC Namebis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium
SMILESCc1nn(-c2ccccc2Cl)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2ccccc2Cl)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Cr]
InChIInChI=1S/2C18H16ClN3O4S.Cr/c2*1-11-13(18(24)22(21-11)16-6-4-3-5-14(16)19)10-20-15-9-12(27(2,25)26)7-8-17(15)23;/h2*3-10,23-24H,1-2H3;/b2*20-10-;
InChIKeyINMNUPFCESGPAL-DBCPHBJFSA-N
XLogP6.80
TPSA209.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.72
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)
CID 170525033
azanium;bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-methylpyrazol-5-ol);chromium
CID 137314742
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
cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)
CID 170525122
5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 170525007
chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
CID 170524979
5-chloro-1-(2-chlorophenyl)-3,4-dimethylpyrazole
CID 66023026
5-cyclohexyl-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-2-phenyl-1H-pyrazol-3-one
CID 170525045
1-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-piperidin-1-ylmethanimine
CID 23737698
4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid
CID 170525014
1-chloro-4-methylsulfonyl-2-nitrosobenzene
CID 174894996
2-[(2,6-dichlorophenyl)methylideneamino]phenol
CID 677290

Frequently Asked Questions

What is the IUPAC name of bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium?
The IUPAC name of bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium (CID 170524914) is bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium.
What is the SMILES notation for bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium?
The canonical SMILES for bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium is Cc1nn(-c2ccccc2Cl)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.Cc1nn(-c2ccccc2Cl)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Cr].
What is the InChIKey of bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium?
The InChIKey is INMNUPFCESGPAL-DBCPHBJFSA-N. The full InChI is InChI=1S/2C18H16ClN3O4S.Cr/c2*1-11-13(18(24)22(21-11)16-6-4-3-5-14(16)19)10-20-15-9-12(27(2,25)26)7-8-17(15)23;/h2*3-10,23-24H,1-2H3;/b2*20-10-;.
What are the key properties of bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium?
bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium has a molecular weight of 863.72 g/mol, XLogP of 6.80, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium is sourced from PubChem (CID 170524914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).