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

C26H16MnN6S2 — CID 139057188

IUPACmanganese(2+);bis(1,10-phenanthroline);diisothiocyanate
SMILES[Mn+2].[N-]=C=S.[N-]=C=S.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2CNS.Mn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1-3;/h2*1-8H;;;/q;;2*-1;+2
InChIKeyUVZSWHLSJOCCBR-UHFFFAOYSA-N
MW531.53 g/mol
LogP6.88
Rot. Bonds

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

manganese(2+);bis(1,10-phenanthroline);diisothiocyanate (PubChem CID 139057188) has the molecular formula C26H16MnN6S2 and a molecular weight of 531.53 g/mol. Its IUPAC name is manganese(2+);bis(1,10-phenanthroline);diisothiocyanate.

Molecular Properties

Compound Namemanganese(2+);bis(1,10-phenanthroline);diisothiocyanate
PubChem CID139057188
Molecular FormulaC26H16MnN6S2
Molecular Weight531.53 g/mol
Exact Mass531.03
IUPAC Namemanganese(2+);bis(1,10-phenanthroline);diisothiocyanate
SMILES[Mn+2].[N-]=C=S.[N-]=C=S.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2CNS.Mn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1-3;/h2*1-8H;;;/q;;2*-1;+2
InChIKeyUVZSWHLSJOCCBR-UHFFFAOYSA-N
XLogP6.88
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of manganese(2+);bis(1,10-phenanthroline);diisothiocyanate?
The IUPAC name of manganese(2+);bis(1,10-phenanthroline);diisothiocyanate (CID 139057188) is manganese(2+);bis(1,10-phenanthroline);diisothiocyanate.
What is the SMILES notation for manganese(2+);bis(1,10-phenanthroline);diisothiocyanate?
The canonical SMILES for manganese(2+);bis(1,10-phenanthroline);diisothiocyanate is [Mn+2].[N-]=C=S.[N-]=C=S.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of manganese(2+);bis(1,10-phenanthroline);diisothiocyanate?
The InChIKey is UVZSWHLSJOCCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.2CNS.Mn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1-3;/h2*1-8H;;;/q;;2*-1;+2.
What are the key properties of manganese(2+);bis(1,10-phenanthroline);diisothiocyanate?
manganese(2+);bis(1,10-phenanthroline);diisothiocyanate has a molecular weight of 531.53 g/mol, XLogP of 6.88, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);bis(1,10-phenanthroline);diisothiocyanate is sourced from PubChem (CID 139057188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).