manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)

C42H40F6MnN4O6S2 — CID 139038377

About manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)

manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) (PubChem CID 139038377) has the molecular formula C42H40F6MnN4O6S2 and a molecular weight of 929.86 g/mol. Its IUPAC name is manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
• PubChem CID: 139038377
• Molecular Formula: C42H40F6MnN4O6S2
• Molecular Weight: 929.86 g/mol
• Exact Mass: 929.17
• IUPAC Name: manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
• SMILES: CN([C@H](c1ccc2ccccc2c1)c1ccccn1)[C@@H]1CCCC[C@H]1N(C)[C@H](c1ccc2ccccc2c1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2]
• InChI: InChI=1S/C40H40N4.2CHF3O3S.Mn/c1-43(39(35-17-9-11-25-41-35)33-23-21-29-13-3-5-15-31(29)27-33)37-19-7-8-20-38(37)44(2)40(36-18-10-12-26-42-36)34-24-22-30-14-4-6-16-32(30)28-34;2*2-1(3,4)8(5,6)7;/h3-6,9-18,21-28,37-40H,7-8,19-20H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2/t37-,38-,39-,40-;;;/m1.../s1
• InChIKey: DSSMZAQRKPTHDE-VJMWLIBWSA-L
• XLogP: 8.94
• TPSA: 146.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.86
LogP ≤ 5	8.94
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 manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?

The IUPAC name of manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) (CID 139038377) is manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate).

What is the SMILES notation for manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?

The canonical SMILES for manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) is CN([C@H](c1ccc2ccccc2c1)c1ccccn1)[C@@H]1CCCC[C@H]1N(C)[C@H](c1ccc2ccccc2c1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].

What is the InChIKey of manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?

The InChIKey is DSSMZAQRKPTHDE-VJMWLIBWSA-L. The full InChI is InChI=1S/C40H40N4.2CHF3O3S.Mn/c1-43(39(35-17-9-11-25-41-35)33-23-21-29-13-3-5-15-31(29)27-33)37-19-7-8-20-38(37)44(2)40(36-18-10-12-26-42-36)34-24-22-30-14-4-6-16-32(30)28-34;2*2-1(3,4)8(5,6)7;/h3-6,9-18,21-28,37-40H,7-8,19-20H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2/t37-,38-,39-,40-;;;/m1.../s1.

What are the key properties of manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?

manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) has a molecular weight of 929.86 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139038377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).