bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate)

C46H36Cu2F6N8O6S2 — CID 139177538

IUPACbis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate)
SMILESCc1cccc(-c2cccc(-c3cccc(-c4cccc(C)n4)n3)n2)n1.Cc1cccc(-c2cccc(-c3cccc(-c4cccc(C)n4)n3)n2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+]
InChIInChI=1S/2C22H18N4.2CHF3O3S.2Cu/c2*1-15-7-3-9-17(23-15)19-11-5-13-21(25-19)22-14-6-12-20(26-22)18-10-4-8-16(2)24-18;2*2-1(3,4)8(5,6)7;;/h2*3-14H,1-2H3;2*(H,5,6,7);;/q;;;;2*+1/p-2
InChIKeyQRMRBJPZKXFAEO-UHFFFAOYSA-L
MW1102.06 g/mol
LogP9.87
Rot. Bonds6

About bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate)

bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate) (PubChem CID 139177538) has the molecular formula C46H36Cu2F6N8O6S2 and a molecular weight of 1102.06 g/mol. Its IUPAC name is bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate)
PubChem CID139177538
Molecular FormulaC46H36Cu2F6N8O6S2
Molecular Weight1102.06 g/mol
Exact Mass1100.07
IUPAC Namebis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate)
SMILESCc1cccc(-c2cccc(-c3cccc(-c4cccc(C)n4)n3)n2)n1.Cc1cccc(-c2cccc(-c3cccc(-c4cccc(C)n4)n3)n2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+]
InChIInChI=1S/2C22H18N4.2CHF3O3S.2Cu/c2*1-15-7-3-9-17(23-15)19-11-5-13-21(25-19)22-14-6-12-20(26-22)18-10-4-8-16(2)24-18;2*2-1(3,4)8(5,6)7;;/h2*3-14H,1-2H3;2*(H,5,6,7);;/q;;;;2*+1/p-2
InChIKeyQRMRBJPZKXFAEO-UHFFFAOYSA-L
XLogP9.87
TPSA217.52 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.06
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

tris-(2,2'-bipyridine)cobalt(III)tri(bis(trifluoromethane)sulfonimide)
CID 168434989
tris-(2,2'-bipyridine)cobalt(II)di(bis(trifluoromethane)sulfonimide)
CID 170898766
Di-mu-hydroxo-bis[(2,2'-bipyridine)palladium(II)] trifluoromethanesulfonate
CID 139069164
Tetrakis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(rhodium(2+));tetrakis(trifluoromethanesulfonate)
CID 139106828
octacopper;bis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrakis(trifluoromethanesulfonate);tetrahydroxide
CID 139130589
dicopper;bis(copper(1+));tetrakis(N-(pyridin-2-ylmethyl)ethanimidate);bis(trifluoromethanesulfonate)
CID 139141773
Tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide
CID 139146682
Ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)
CID 139151981
Cerium(3+);bis(2,6-dipyridin-2-ylpyridine);tris(trifluoromethanesulfonate)
CID 139153054
Tetrakis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(rhodium(3+));tetrakis(trifluoromethanesulfonate);peroxide
CID 139157903
Disilver;bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate)
CID 139177536
Aqua(5,10,15,20-tetraphenylporphyrinato-kappa^4^N)manganese(III) trifluoromethanesulfonate
CID 168326422

Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate) (CID 139177538) is bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate) is Cc1cccc(-c2cccc(-c3cccc(-c4cccc(C)n4)n3)n2)n1.Cc1cccc(-c2cccc(-c3cccc(-c4cccc(C)n4)n3)n2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+].
What is the InChIKey of bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate)?
The InChIKey is QRMRBJPZKXFAEO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H18N4.2CHF3O3S.2Cu/c2*1-15-7-3-9-17(23-15)19-11-5-13-21(25-19)22-14-6-12-20(26-22)18-10-4-8-16(2)24-18;2*2-1(3,4)8(5,6)7;;/h2*3-14H,1-2H3;2*(H,5,6,7);;/q;;;;2*+1/p-2.
What are the key properties of bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate)?
bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate) has a molecular weight of 1102.06 g/mol, XLogP of 9.87, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(copper(1+));bis(2-methyl-6-[6-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139177538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).