manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate

C26H12MnN6O4S2 — CID 139144957

IUPACmanganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Mn+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C12H6N2O2.2CNS.Mn/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;2*2-1-3;/h2*1-6H;;;/q;;2*-1;+2
InChIKeyIEKSBSXIVNBFPL-UHFFFAOYSA-N
MW591.49 g/mol
LogP4.36
Rot. Bonds

About manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate

manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate (PubChem CID 139144957) has the molecular formula C26H12MnN6O4S2 and a molecular weight of 591.49 g/mol. Its IUPAC name is manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate.

Molecular Properties

Compound Namemanganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate
PubChem CID139144957
Molecular FormulaC26H12MnN6O4S2
Molecular Weight591.49 g/mol
Exact Mass590.97
IUPAC Namemanganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Mn+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C12H6N2O2.2CNS.Mn/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;2*2-1-3;/h2*1-6H;;;/q;;2*-1;+2
InChIKeyIEKSBSXIVNBFPL-UHFFFAOYSA-N
XLogP4.36
TPSA164.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,6-Dioxo-1,10-phenanthrolin-1-ium trifluoromethanesulfonate
CID 139075079
tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);1,10-phenanthroline-5,6-dione;toluene;yttrium(3+)
CID 139172879
CID 139162752
CID 139162752
1,10-Phenanthroline-5,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 15772851
Phenyl-(2-phenyl-3-quinolin-2-ylindolizin-1-yl)methanone
CID 132519513
Bis(1,10-phenanthroline-5,6-dione) diaminoglyoxime
CID 139070798
Bis(1,10-phenanthroline-5,6-dione-kappa^2^N,N')silver(I) perchlorate
CID 139072912
Acetato(1,10-phenanthroline-5,6-dione)silver(I) trihydrate
CID 139074234
Tris(1,10-phenanthroline-5,6-dione-kappa^2^N,N')zinc bis(perchlorate) acetonitrile monosolvate
CID 139082071
Tris(1,10-phenanthroline-5,6-dione)-nickel diperchlorate
CID 139206987
Tetraaqua(1,10-phenanthroline-5,6-dione-kappa^2^N,N')cobalt(II) dinitrate
CID 168309645
Silver;bis(1,10-phenanthroline-5,6-dione);hexafluorophosphate
CID 168342218

Frequently Asked Questions

What is the IUPAC name of manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate?
The IUPAC name of manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate (CID 139144957) is manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate.
What is the SMILES notation for manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate?
The canonical SMILES for manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate is O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.[Mn+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate?
The InChIKey is IEKSBSXIVNBFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H6N2O2.2CNS.Mn/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;2*2-1-3;/h2*1-6H;;;/q;;2*-1;+2.
What are the key properties of manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate?
manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate has a molecular weight of 591.49 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);bis(1,10-phenanthroline-5,6-dione);diisothiocyanate is sourced from PubChem (CID 139144957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).