(1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate)

C36H46F6MnN4O6S2 — CID 56971420

About (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate)

(1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate) (PubChem CID 56971420) has the molecular formula C36H46F6MnN4O6S2 and a molecular weight of 863.85 g/mol. Its IUPAC name is (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate)
• PubChem CID: 56971420
• Molecular Formula: C36H46F6MnN4O6S2
• Molecular Weight: 863.85 g/mol
• Exact Mass: 863.21
• IUPAC Name: (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate)
• SMILES: CC1(C)[C@H]2Cc3cc(CN4CCC[C@@H]4[C@H]4CCCN4Cc4cc5c(cn4)[C@@H]4C[C@H](C5)C4(C)C)ncc3[C@@H]1C2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2]
• InChI: InChI=1S/C34H46N4.2CHF3O3S.Mn/c1-33(2)23-11-21-13-25(35-17-27(21)29(33)15-23)19-37-9-5-7-31(37)32-8-6-10-38(32)20-26-14-22-12-24-16-30(34(24,3)4)28(22)18-36-26;2*2-1(3,4)8(5,6)7;/h13-14,17-18,23-24,29-32H,5-12,15-16,19-20H2,1-4H3;2*(H,5,6,7);/q;;;+2/p-2/t23-,24-,29-,30-,31+,32+;;;/m0.../s1
• InChIKey: IIWPJUOIMHQEHU-YEVOGQQWSA-L
• XLogP: 6.58
• TPSA: 146.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.85
LogP ≤ 5	6.58
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 (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate)?

The IUPAC name of (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate) (CID 56971420) is (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate).

What is the SMILES notation for (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate)?

The canonical SMILES for (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate) is CC1(C)[C@H]2Cc3cc(CN4CCC[C@@H]4[C@H]4CCCN4Cc4cc5c(cn4)[C@@H]4C[C@H](C5)C4(C)C)ncc3[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 (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate)?

The InChIKey is IIWPJUOIMHQEHU-YEVOGQQWSA-L. The full InChI is InChI=1S/C34H46N4.2CHF3O3S.Mn/c1-33(2)23-11-21-13-25(35-17-27(21)29(33)15-23)19-37-9-5-7-31(37)32-8-6-10-38(32)20-26-14-22-12-24-16-30(34(24,3)4)28(22)18-36-26;2*2-1(3,4)8(5,6)7;/h13-14,17-18,23-24,29-32H,5-12,15-16,19-20H2,1-4H3;2*(H,5,6,7);/q;;;+2/p-2/t23-,24-,29-,30-,31+,32+;;;/m0.../s1.

What are the key properties of (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate)?

(1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate) has a molecular weight of 863.85 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-[[(2R)-2-[(2R)-1-[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;manganese(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 56971420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).