dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate)

C114H118Cu2F12N4O12S4 — CID 139135970

About dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate)

dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate) (PubChem CID 139135970) has the molecular formula C114H118Cu2F12N4O12S4 and a molecular weight of 2219.55 g/mol. Its IUPAC name is dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate)
• PubChem CID: 139135970
• Molecular Formula: C114H118Cu2F12N4O12S4
• Molecular Weight: 2219.55 g/mol
• Exact Mass: 2216.60
• IUPAC Name: dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate)
• SMILES: Cc1cc(C)c(-c2ccc(-c3c(C)cc(C)cc3C)nc2)c(C)c1.Cc1cc(C)c(-c2ccc(-c3c(C)cc(C)cc3C)nc2)c(C)c1.Cc1cc(C)c(-c2ccc(-c3c(C)cc(C)cc3C)nc2)c(C)c1.Cc1cc(C)c(-c2ccc(-c3c(C)cc(C)cc3C)nc2)c(C)c1.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].c1ccccc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/4C23H25N.3C6H6.4CHF3O3S.2Cu/c4*1-14-9-16(3)22(17(4)10-14)20-7-8-21(24-13-20)23-18(5)11-15(2)12-19(23)6;3*1-2-4-6-5-3-1;4*2-1(3,4)8(5,6)7;;/h4*7-13H,1-6H3;3*1-6H;4*(H,5,6,7);;/q;;;;;;;;;;;2*+2/p-4
• InChIKey: QDBGEYLZRDXOCQ-UHFFFAOYSA-J
• XLogP: 30.32
• TPSA: 280.36 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2219.55
LogP ≤ 5	30.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate)?

The IUPAC name of dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate) (CID 139135970) is dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate).

What is the SMILES notation for dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate)?

The canonical SMILES for dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate) is Cc1cc(C)c(-c2ccc(-c3c(C)cc(C)cc3C)nc2)c(C)c1.Cc1cc(C)c(-c2ccc(-c3c(C)cc(C)cc3C)nc2)c(C)c1.Cc1cc(C)c(-c2ccc(-c3c(C)cc(C)cc3C)nc2)c(C)c1.Cc1cc(C)c(-c2ccc(-c3c(C)cc(C)cc3C)nc2)c(C)c1.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].c1ccccc1.c1ccccc1.c1ccccc1.

What is the InChIKey of dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate)?

The InChIKey is QDBGEYLZRDXOCQ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C23H25N.3C6H6.4CHF3O3S.2Cu/c4*1-14-9-16(3)22(17(4)10-14)20-7-8-21(24-13-20)23-18(5)11-15(2)12-19(23)6;3*1-2-4-6-5-3-1;4*2-1(3,4)8(5,6)7;;/h4*7-13H,1-6H3;3*1-6H;4*(H,5,6,7);;/q;;;;;;;;;;;2*+2/p-4.

What are the key properties of dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate)?

dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate) has a molecular weight of 2219.55 g/mol, XLogP of 30.32, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;benzene;tetrakis(2,5-bis(2,4,6-trimethylphenyl)pyridine);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139135970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).