tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)

C48H36F12Mn2N20O12S4 — CID 139155467

About tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)

tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate) (PubChem CID 139155467) has the molecular formula C48H36F12Mn2N20O12S4 and a molecular weight of 1551.06 g/mol. Its IUPAC name is tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)
• PubChem CID: 139155467
• Molecular Formula: C48H36F12Mn2N20O12S4
• Molecular Weight: 1551.06 g/mol
• Exact Mass: 1550.03
• IUPAC Name: tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)
• SMILES: O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].[Mn+2].c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1.c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1.c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1.c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1
• InChI: InChI=1S/4C11H9N5.4CHF3O3S.2Mn/c4*1-2-8(10-12-4-5-13-10)16-9(3-1)11-14-6-7-15-11;4*2-1(3,4)8(5,6)7;;/h4*1-7H,(H,12,13)(H,14,15);4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4
• InChIKey: XABCDQCMMUPTKE-UHFFFAOYSA-J
• XLogP: 7.65
• TPSA: 509.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1551.06
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)?

The IUPAC name of tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate) (CID 139155467) is tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate).

What is the SMILES notation for tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)?

The canonical SMILES for tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].[Mn+2].c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1.c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1.c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1.c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1.

What is the InChIKey of tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)?

The InChIKey is XABCDQCMMUPTKE-UHFFFAOYSA-J. The full InChI is InChI=1S/4C11H9N5.4CHF3O3S.2Mn/c4*1-2-8(10-12-4-5-13-10)16-9(3-1)11-14-6-7-15-11;4*2-1(3,4)8(5,6)7;;/h4*1-7H,(H,12,13)(H,14,15);4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4.

What are the key properties of tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)?

tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate) has a molecular weight of 1551.06 g/mol, XLogP of 7.65, 8 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139155467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).