iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)

C42H52F6FeN4O6S2 — CID 56839596

About iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)

iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) (PubChem CID 56839596) has the molecular formula C42H52F6FeN4O6S2 and a molecular weight of 942.87 g/mol. Its IUPAC name is iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
• PubChem CID: 56839596
• Molecular Formula: C42H52F6FeN4O6S2
• Molecular Weight: 942.87 g/mol
• Exact Mass: 942.26
• IUPAC Name: iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
• SMILES: CN([C@H](c1ccc(C(C)(C)C)cc1)c1ccccn1)[C@@H]1CCCC[C@H]1N(C)[C@H](c1ccc(C(C)(C)C)cc1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
• InChI: InChI=1S/C40H52N4.2CHF3O3S.Fe/c1-39(2,3)31-23-19-29(20-24-31)37(33-15-11-13-27-41-33)43(7)35-17-9-10-18-36(35)44(8)38(34-16-12-14-28-42-34)30-21-25-32(26-22-30)40(4,5)6;2*2-1(3,4)8(5,6)7;/h11-16,19-28,35-38H,9-10,17-18H2,1-8H3;2*(H,5,6,7);/q;;;+2/p-2/t35-,36-,37-,38-;;;/m1.../s1
• InChIKey: HKAPIBCISCZNCF-CUKZXPCQSA-L
• XLogP: 9.23
• 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	942.87
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?

The IUPAC name of iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) (CID 56839596) is iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate).

What is the SMILES notation for iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?

The canonical SMILES for iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) is CN([C@H](c1ccc(C(C)(C)C)cc1)c1ccccn1)[C@@H]1CCCC[C@H]1N(C)[C@H](c1ccc(C(C)(C)C)cc1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].

What is the InChIKey of iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?

The InChIKey is HKAPIBCISCZNCF-CUKZXPCQSA-L. The full InChI is InChI=1S/C40H52N4.2CHF3O3S.Fe/c1-39(2,3)31-23-19-29(20-24-31)37(33-15-11-13-27-41-33)43(7)35-17-9-10-18-36(35)44(8)38(34-16-12-14-28-42-34)30-21-25-32(26-22-30)40(4,5)6;2*2-1(3,4)8(5,6)7;/h11-16,19-28,35-38H,9-10,17-18H2,1-8H3;2*(H,5,6,7);/q;;;+2/p-2/t35-,36-,37-,38-;;;/m1.../s1.

What are the key properties of iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?

iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) has a molecular weight of 942.87 g/mol, XLogP of 9.23, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);trans-(1R,2R)-1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 56839596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).