dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate)

C40H48Cu2F12N8O12S4 — CID 139156443

About dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate)

dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate) (PubChem CID 139156443) has the molecular formula C40H48Cu2F12N8O12S4 and a molecular weight of 1316.20 g/mol. Its IUPAC name is dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate)
• PubChem CID: 139156443
• Molecular Formula: C40H48Cu2F12N8O12S4
• Molecular Weight: 1316.20 g/mol
• Exact Mass: 1314.07
• IUPAC Name: dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);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.[Cu+2].[Cu+2].c1ccc(CN[C@@H]2CCCC[C@H]2NCc2ccccn2)nc1.c1ccc(CN[C@@H]2CCCC[C@H]2NCc2ccccn2)nc1
• InChI: InChI=1S/2C18H24N4.4CHF3O3S.2Cu/c2*1-2-10-18(22-14-16-8-4-6-12-20-16)17(9-1)21-13-15-7-3-5-11-19-15;4*2-1(3,4)8(5,6)7;;/h2*3-8,11-12,17-18,21-22H,1-2,9-10,13-14H2;4*(H,5,6,7);;/q;;;;;;2*+2/p-4/t2*17-,18-;;;;;;/m11....../s1
• InChIKey: DNHFFOWLPHLEAF-SPFDUCCVSA-J
• XLogP: 5.53
• TPSA: 328.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.20
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate)?

The IUPAC name of dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate) (CID 139156443) is dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate).

What is the SMILES notation for dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate)?

The canonical SMILES for dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);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.[Cu+2].[Cu+2].c1ccc(CN[C@@H]2CCCC[C@H]2NCc2ccccn2)nc1.c1ccc(CN[C@@H]2CCCC[C@H]2NCc2ccccn2)nc1.

What is the InChIKey of dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate)?

The InChIKey is DNHFFOWLPHLEAF-SPFDUCCVSA-J. The full InChI is InChI=1S/2C18H24N4.4CHF3O3S.2Cu/c2*1-2-10-18(22-14-16-8-4-6-12-20-16)17(9-1)21-13-15-7-3-5-11-19-15;4*2-1(3,4)8(5,6)7;;/h2*3-8,11-12,17-18,21-22H,1-2,9-10,13-14H2;4*(H,5,6,7);;/q;;;;;;2*+2/p-4/t2*17-,18-;;;;;;/m11....../s1.

What are the key properties of dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate)?

dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1316.20 g/mol, XLogP of 5.53, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis(trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139156443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).