manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate

C40H32MnN14O2S2 — CID 139058693

About manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate

manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate (PubChem CID 139058693) has the molecular formula C40H32MnN14O2S2 and a molecular weight of 859.86 g/mol. Its IUPAC name is manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate.

Molecular Properties

• Compound Name: manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate
• PubChem CID: 139058693
• Molecular Formula: C40H32MnN14O2S2
• Molecular Weight: 859.86 g/mol
• Exact Mass: 859.17
• IUPAC Name: manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate
• SMILES: CO.CO.[Mn+2].[N-]=C=S.[N-]=C=S.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1
• InChI: InChI=1S/2C18H12N6.2CNS.2CH4O.Mn/c2*1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;2*2-1-3;2*1-2;/h2*1-12H;;;2*2H,1H3;/q;;2*-1;;;+2
• InChIKey: QYPAFEGSSXSLCC-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 239.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.86
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate?

The IUPAC name of manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate (CID 139058693) is manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate.

What is the SMILES notation for manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate?

The canonical SMILES for manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate is CO.CO.[Mn+2].[N-]=C=S.[N-]=C=S.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.

What is the InChIKey of manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate?

The InChIKey is QYPAFEGSSXSLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12N6.2CNS.2CH4O.Mn/c2*1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;2*2-1-3;2*1-2;/h2*1-12H;;;2*2H,1H3;/q;;2*-1;;;+2.

What are the key properties of manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate?

manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate has a molecular weight of 859.86 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for manganese(2+);methanol;bis(2,4,6-tripyridin-4-yl-1,3,5-triazine);diisothiocyanate is sourced from PubChem (CID 139058693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).