zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate)

C54H48N6O4S2Zn — CID 139061379

IUPACzinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CSc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1.CSc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1.[Zn+2]
InChIInChI=1S/2C22H17N3S.2C5H8O2.Zn/c2*1-26-20-4-2-16(3-5-20)19-14-21(17-6-10-23-11-7-17)25-22(15-19)18-8-12-24-13-9-18;2*1-4(6)3-5(2)7;/h2*2-15H,1H3;2*3,6H,1-2H3;/q;;;;+2/p-2/b;;2*4-3-;
InChIKeyXJHMARGTXOFENM-DERJAXIWSA-L
MW974.54 g/mol
LogP10.87
Rot. Bonds10

About zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate)

zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate) (PubChem CID 139061379) has the molecular formula C54H48N6O4S2Zn and a molecular weight of 974.54 g/mol. Its IUPAC name is zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate).

Molecular Properties

Compound Namezinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate)
PubChem CID139061379
Molecular FormulaC54H48N6O4S2Zn
Molecular Weight974.54 g/mol
Exact Mass972.25
IUPAC Namezinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CSc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1.CSc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1.[Zn+2]
InChIInChI=1S/2C22H17N3S.2C5H8O2.Zn/c2*1-26-20-4-2-16(3-5-20)19-14-21(17-6-10-23-11-7-17)25-22(15-19)18-8-12-24-13-9-18;2*1-4(6)3-5(2)7;/h2*2-15H,1H3;2*3,6H,1-2H3;/q;;;;+2/p-2/b;;2*4-3-;
InChIKeyXJHMARGTXOFENM-DERJAXIWSA-L
XLogP10.87
TPSA157.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.54
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate) with MolForge

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Related Compounds

S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate
CID 122369249
4-(4-Methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine
CID 123898287
thioacetic acid S-[4-(6-{5-[5-(4-acetylsulfanyl-phenylethynyl)-pyridin-2-yl]-pyrazin-2-yl}-pyridin-3-ylethynyl)-phenyl] ester
CID 129822398
4-[2-(4-Methylsulfanylphenyl)ethynyl]-2,6-dipyridin-2-ylpyridine
CID 139142971
4-Methylsulfanyl-2-phenyl-6-pyridin-2-ylpyridine
CID 139158835
Cobalt(2+);bis(4-(2,6-dipyridin-2-yl-4-pyridinyl)benzenethiol)
CID 139212407
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
CID 139253302
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
CID 139253825
4-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 168339613
4-[4-[[4-(2,6-Dipyridin-2-yl-4-pyridinyl)phenyl]disulfanyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 59217469
2,3-Dimethyl-4-phenylpyridine;2,3-dimethyl-4-pyridin-3-ylpyridine;2,3-dimethyl-4-thiophen-3-ylpyridine;methane;2,3,6-trimethyl-4-phenylpyridine
CID 157467777
2,3-Dimethyl-4-phenylpyridine;2,3-dimethyl-4-pyridin-3-ylpyridine;2,3-dimethyl-4-thiophen-3-ylpyridine;methane;2,3,6-trimethyl-4-phenylpyridine
CID 158640884

Frequently Asked Questions

What is the IUPAC name of zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate)?
The IUPAC name of zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate) (CID 139061379) is zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate).
What is the SMILES notation for zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate)?
The canonical SMILES for zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate) is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CSc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1.CSc1ccc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc1.[Zn+2].
What is the InChIKey of zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate)?
The InChIKey is XJHMARGTXOFENM-DERJAXIWSA-L. The full InChI is InChI=1S/2C22H17N3S.2C5H8O2.Zn/c2*1-26-20-4-2-16(3-5-20)19-14-21(17-6-10-23-11-7-17)25-22(15-19)18-8-12-24-13-9-18;2*1-4(6)3-5(2)7;/h2*2-15H,1H3;2*3,6H,1-2H3;/q;;;;+2/p-2/b;;2*4-3-;.
What are the key properties of zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate)?
zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate) has a molecular weight of 974.54 g/mol, XLogP of 10.87, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-(4-methylsulfanylphenyl)-2,6-dipyridin-4-ylpyridine);bis((Z)-4-oxopent-2-en-2-olate) is sourced from PubChem (CID 139061379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).