bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate)

C36H36F6MnN4O6S2 — CID 139150038

About bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate)

bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate) (PubChem CID 139150038) has the molecular formula C36H36F6MnN4O6S2 and a molecular weight of 853.77 g/mol. Its IUPAC name is bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate)
• PubChem CID: 139150038
• Molecular Formula: C36H36F6MnN4O6S2
• Molecular Weight: 853.77 g/mol
• Exact Mass: 853.14
• IUPAC Name: bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate)
• SMILES: CC1(C)[C@H]2Cc3nc(-c4ccccn4)ccc3[C@@H]1C2.CC1(C)[C@H]2Cc3nc(-c4ccccn4)ccc3[C@@H]1C2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2]
• InChI: InChI=1S/2C17H18N2.2CHF3O3S.Mn/c2*1-17(2)11-9-13(17)12-6-7-15(19-16(12)10-11)14-5-3-4-8-18-14;2*2-1(3,4)8(5,6)7;/h2*3-8,11,13H,9-10H2,1-2H3;2*(H,5,6,7);/q;;;;+2/p-2/t2*11-,13+;;;/m11.../s1
• InChIKey: ZCXDWGLBTVFVFH-HMGZKGOOSA-L
• XLogP: 7.76
• TPSA: 165.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.77
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate)?

The IUPAC name of bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate) (CID 139150038) is bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate).

What is the SMILES notation for bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate)?

The canonical SMILES for bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate) is CC1(C)[C@H]2Cc3nc(-c4ccccn4)ccc3[C@@H]1C2.CC1(C)[C@H]2Cc3nc(-c4ccccn4)ccc3[C@@H]1C2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].

What is the InChIKey of bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate)?

The InChIKey is ZCXDWGLBTVFVFH-HMGZKGOOSA-L. The full InChI is InChI=1S/2C17H18N2.2CHF3O3S.Mn/c2*1-17(2)11-9-13(17)12-6-7-15(19-16(12)10-11)14-5-3-4-8-18-14;2*2-1(3,4)8(5,6)7;/h2*3-8,11,13H,9-10H2,1-2H3;2*(H,5,6,7);/q;;;;+2/p-2/t2*11-,13+;;;/m11.../s1.

What are the key properties of bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate)?

bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate) has a molecular weight of 853.77 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R,9R)-10,10-dimethyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene);manganese(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139150038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).