bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate

C47H50CuF3N2O3S — CID 139135969

IUPACbis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate
SMILESCc1cc(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.[Cu+]
InChIInChI=1S/2C23H25N.CHF3O3S.Cu/c2*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;2-1(3,4)8(5,6)7;/h2*7-13H,1-6H3;(H,5,6,7);/q;;;+1/p-1
InChIKeyGGOBPUMQFZBIKQ-UHFFFAOYSA-M
MW843.53 g/mol
LogP12.58
Rot. Bonds4

About bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate

bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate (PubChem CID 139135969) has the molecular formula C47H50CuF3N2O3S and a molecular weight of 843.53 g/mol. Its IUPAC name is bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate
PubChem CID139135969
Molecular FormulaC47H50CuF3N2O3S
Molecular Weight843.53 g/mol
Exact Mass842.28
IUPAC Namebis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate
SMILESCc1cc(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.[Cu+]
InChIInChI=1S/2C23H25N.CHF3O3S.Cu/c2*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;2-1(3,4)8(5,6)7;/h2*7-13H,1-6H3;(H,5,6,7);/q;;;+1/p-1
InChIKeyGGOBPUMQFZBIKQ-UHFFFAOYSA-M
XLogP12.58
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.53
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate?
The IUPAC name of bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate (CID 139135969) is bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate.
What is the SMILES notation for bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate?
The canonical SMILES for bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);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.O=S(=O)([O-])C(F)(F)F.[Cu+].
What is the InChIKey of bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate?
The InChIKey is GGOBPUMQFZBIKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C23H25N.CHF3O3S.Cu/c2*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;2-1(3,4)8(5,6)7;/h2*7-13H,1-6H3;(H,5,6,7);/q;;;+1/p-1.
What are the key properties of bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate?
bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate has a molecular weight of 843.53 g/mol, XLogP of 12.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-bis(2,4,6-trimethylphenyl)pyridine);copper(1+);trifluoromethanesulfonate is sourced from PubChem (CID 139135969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).