cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate

C30H28CoN6O4S2 — CID 139064994

IUPACcobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate
SMILESCC(=O)c1ccncc1.CC(=O)c1ccncc1.CC(=O)c1ccncc1.CC(=O)c1ccncc1.[Co+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C7H7NO.2CNS.Co/c4*1-6(9)7-2-4-8-5-3-7;2*2-1-3;/h4*2-5H,1H3;;;/q;;;;2*-1;+2
InChIKeyCWGPJFANFOUWNX-UHFFFAOYSA-N
MW659.66 g/mol
LogP6.45
Rot. Bonds4

About cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate

cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate (PubChem CID 139064994) has the molecular formula C30H28CoN6O4S2 and a molecular weight of 659.66 g/mol. Its IUPAC name is cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate.

Molecular Properties

Compound Namecobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate
PubChem CID139064994
Molecular FormulaC30H28CoN6O4S2
Molecular Weight659.66 g/mol
Exact Mass659.09
IUPAC Namecobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate
SMILESCC(=O)c1ccncc1.CC(=O)c1ccncc1.CC(=O)c1ccncc1.CC(=O)c1ccncc1.[Co+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C7H7NO.2CNS.Co/c4*1-6(9)7-2-4-8-5-3-7;2*2-1-3;/h4*2-5H,1H3;;;/q;;;;2*-1;+2
InChIKeyCWGPJFANFOUWNX-UHFFFAOYSA-N
XLogP6.45
TPSA164.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-(2E)-en-1,4-diyl-1,1'-bis(4-methylcarbonylpyridinium) dibromide (17)
CID 129010814
Pyridin-4-yl-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234006
Disilver;tetrakis(pyridine-4-carboxamide);dinitrate
CID 139141413
CID 139181671
CID 139181671
Iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate
CID 139063468
Nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate
CID 139064229
Di-mu-acetato-bis[(acetato-kappa^2^O,O')bis(isonicotinamide-kappaN)copper(II)]
CID 139078443
Tetrakis(ethyl pyridine-4-carboxylate-kappaN)bis(thiocyanato-kappaN)cobalt(II)
CID 139083761
Bis(isonicotinamide-kappaN^1^)bis(thiocyanato-kappaN)zinc
CID 139088078
Tetrakis(4-benzoylpyridine-kappaN)bis(isothiocyanato-kappaN)manganese(II)
CID 139088738
Bis(4-benzoylpyridine-kappaN)bis(methanol-kappaO)bis(thiocyanato-kappaN)nickel(II) methanol monosolvate
CID 139088783
Tetrakis(4-benzoylpyridine-kappaN)bis(isothiocyanato-kappaN)iron(II)
CID 139088870

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate?
The IUPAC name of cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate (CID 139064994) is cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate.
What is the SMILES notation for cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate?
The canonical SMILES for cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate is CC(=O)c1ccncc1.CC(=O)c1ccncc1.CC(=O)c1ccncc1.CC(=O)c1ccncc1.[Co+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate?
The InChIKey is CWGPJFANFOUWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H7NO.2CNS.Co/c4*1-6(9)7-2-4-8-5-3-7;2*2-1-3;/h4*2-5H,1H3;;;/q;;;;2*-1;+2.
What are the key properties of cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate?
cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate has a molecular weight of 659.66 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);tetrakis(1-pyridin-4-ylethanone);diisothiocyanate is sourced from PubChem (CID 139064994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).