bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel

C32H22Br2N4NiO2S2 — CID 135539795

IUPACbis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel
SMILESOc1ccc(Br)cc1/C=N/c1nc(-c2ccccc2)cs1.Oc1ccc(Br)cc1/C=N/c1nc(-c2ccccc2)cs1.[Ni]
InChIInChI=1S/2C16H11BrN2OS.Ni/c2*17-13-6-7-15(20)12(8-13)9-18-16-19-14(10-21-16)11-4-2-1-3-5-11;/h2*1-10,20H;/b2*18-9+;
InChIKeySIHJRCOYNWKHRU-UTEVXLCSSA-N
MW777.19 g/mol
LogP10.06
Rot. Bonds6

About bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel

bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel (PubChem CID 135539795) has the molecular formula C32H22Br2N4NiO2S2 and a molecular weight of 777.19 g/mol. Its IUPAC name is bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel.

Molecular Properties

Compound Namebis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel
PubChem CID135539795
Molecular FormulaC32H22Br2N4NiO2S2
Molecular Weight777.19 g/mol
Exact Mass773.89
IUPAC Namebis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel
SMILESOc1ccc(Br)cc1/C=N/c1nc(-c2ccccc2)cs1.Oc1ccc(Br)cc1/C=N/c1nc(-c2ccccc2)cs1.[Ni]
InChIInChI=1S/2C16H11BrN2OS.Ni/c2*17-13-6-7-15(20)12(8-13)9-18-16-19-14(10-21-16)11-4-2-1-3-5-11;/h2*1-10,20H;/b2*18-9+;
InChIKeySIHJRCOYNWKHRU-UTEVXLCSSA-N
XLogP10.06
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.19
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135489146
bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc
CID 135539792
cobalt;bis(2-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol)
CID 5225465
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
cobalt;2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol;2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate
CID 138395289
4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845153
nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)
CID 170905301
4-bromo-2-[[4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 163817113
5-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
CID 135716914
4-bromo-2-[(Z)-[(4,6-diphenylpyrimidin-2-yl)-methylhydrazinylidene]methyl]phenol
CID 135421596
4-bromo-2-[(Z)-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 137122821
1-(3,4-dimethoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 35580173

Frequently Asked Questions

What is the IUPAC name of bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel?
The IUPAC name of bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel (CID 135539795) is bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel.
What is the SMILES notation for bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel?
The canonical SMILES for bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel is Oc1ccc(Br)cc1/C=N/c1nc(-c2ccccc2)cs1.Oc1ccc(Br)cc1/C=N/c1nc(-c2ccccc2)cs1.[Ni].
What is the InChIKey of bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel?
The InChIKey is SIHJRCOYNWKHRU-UTEVXLCSSA-N. The full InChI is InChI=1S/2C16H11BrN2OS.Ni/c2*17-13-6-7-15(20)12(8-13)9-18-16-19-14(10-21-16)11-4-2-1-3-5-11;/h2*1-10,20H;/b2*18-9+;.
What are the key properties of bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel?
bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel has a molecular weight of 777.19 g/mol, XLogP of 10.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel is sourced from PubChem (CID 135539795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).